(2E)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

• ChemBase ID: 713868
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: N1(C(=O)/C=C/c2ccc(cc2)OC)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1cccc(c1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C27H32N4O3/c1-30(20-26-28-14-15-29-26)19-22-4-3-5-25(18-22)34-24-12-16-31(17-13-24)27(32)11-8-21-6-9-23(33-2)10-7-21/h3-11,14-15,18,24H,12-13,16-17,19-20H2,1-2H3,(H,28,29)/b11-8+
• InChIKey: POHXNNMBBPFOTF-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
• Synonyms: (1H-imidazol-2-ylmethyl)[3-({1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7880337
• LogD (pH = 7.4): 2.8094897
• Log P: 2.891602
• Molar Refractivity: 134.56 cm^3
• Polarizability: 51.61591 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -4.67
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 8