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

• ChemBase编号: 559732
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: n1c(c[nH]c1C)CN1CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c[nH]c(n1)C)NCCc1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-19-26-17-22(27-19)18-28-13-10-23(11-14-28)29-15-8-21(9-16-29)24(30)25-12-7-20-5-3-2-4-6-20/h2-6,17,21,23H,7-16,18H2,1H3,(H,25,30)(H,26,27)
• InChIKey: FXZBVRIJUCTNHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0131526
• LogD (pH = 7.4): -0.9322089
• Log P: 1.5304937
• 摩尔折射率: 121.3935 cm^3
• 极化性: 47.091766 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 0.93
• LOG S: -3.49
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 7