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

• ChemBase ID: 398847
• Molecular Formular: C32H34N2O3S
• Molecular Mass: 526.68896
• Monoisotopic Mass: 526.22901396
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)/C=C/c3ccc(cc3)OC)CC2)cc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)Oc1ccc(cc1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C32H34N2O3S/c1-33(23-30-21-26-5-3-4-6-31(26)38-30)22-25-9-14-28(15-10-25)37-29-17-19-34(20-18-29)32(35)16-11-24-7-12-27(36-2)13-8-24/h3-16,21,29H,17-20,22-23H2,1-2H3/b16-11+
• InChIKey: RTXRZZYACGCJIS-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8547263
• LogD (pH = 7.4): 4.528212
• Log P: 5.9453697
• Molar Refractivity: 155.4024 cm^3
• Polarizability: 61.00316 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.79
• LOG S: -6.68
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8