(1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase ID: 482253
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: n1c([nH]cc1)CN(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C20H30N4O/c1-23(16-20-21-10-11-22-20)14-18-4-3-12-24(15-18)13-9-17-5-7-19(25-2)8-6-17/h5-8,10-11,18H,3-4,9,12-16H2,1-2H3,(H,21,22)
• InChIKey: ARZGPIJBIHJYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC Traditional name: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• Synonyms: (1H-imidazol-2-ylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9940653
• LogD (pH = 7.4): -0.087483965
• Log P: 2.2537656
• Molar Refractivity: 102.8836 cm^3
• Polarizability: 39.927963 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.13
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7