1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 669929
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CN2CCC(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-24-16-11-23-22(24)20-9-14-26(15-10-20)21(27)17-25-12-7-19(8-13-25)18-5-3-2-4-6-18/h2-6,11,16,19-20H,7-10,12-15,17H2,1H3
• InChIKey: RDTJJOJOGXDNPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(4-phenyl-1-piperidinyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9980853
• LogD (pH = 7.4): 1.4168701
• Log P: 2.0777245
• 摩尔折射率: 108.5623 cm^3
• 极化性: 41.799614 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4