1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 685661
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: c1(n(cnc1)C1CCCCC1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cncn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19(27)23(20-8-4-2-5-9-20)12-14-25(15-13-23)17-22-16-24-18-26(22)21-10-6-3-7-11-21/h2,4-5,8-9,16,18,21H,3,6-7,10-15,17H2,1H3
• InChIKey: GAFVVBSEDCQWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(3-cyclohexylimidazol-4-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[(1-cyclohexyl-1H-imidazol-5-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.598274
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8256427
• LogD (pH = 7.4): 3.3831892
• Log P: 3.8316748
• 摩尔折射率: 109.8729 cm^3
• 极化性: 42.58976 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5