N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 379637
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: C(=O)(C1CN(C2CCN(CC2)CCc2ccccc2)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCCN(C1)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-27(19-23-25-12-13-26-23)24(30)21-8-5-14-29(18-21)22-10-16-28(17-11-22)15-9-20-6-3-2-4-7-20/h2-4,6-7,12-13,21-22H,5,8-11,14-19H2,1H3,(H,25,26)
• InChIKey: AUDOMFITSXACRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1'-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2043214
• LogD (pH = 7.4): -1.3224535
• Log P: 1.778707
• 摩尔折射率: 121.5447 cm^3
• 极化性: 47.09383 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.88
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 7