1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 467722
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1nc([nH]c1)CC1CCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-18(27)23(20-9-3-2-4-10-20)11-13-26(14-12-23)17-21-16-24-22(25-21)15-19-7-5-6-8-19/h2-4,9-10,16,19H,5-8,11-15,17H2,1H3,(H,24,25)
• InChIKey: VESNZPOLHYCUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.259265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2527783
• LogD (pH = 7.4): 3.6958606
• Log P: 3.9507987
• 摩尔折射率: 109.1793 cm^3
• 极化性: 42.59324 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6