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

• ChemBase编号: 389191
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: c1(n(ccn1)C)CN(C(=O)C1CCN(C2CCN(Cc3c(C)cccc3)CC2)CC1)C
• Canonical SMILES: O=C(N(Cc1nccn1C)C)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C25H37N5O/c1-20-6-4-5-7-22(20)18-29-13-10-23(11-14-29)30-15-8-21(9-16-30)25(31)28(3)19-24-26-12-17-27(24)2/h4-7,12,17,21,23H,8-11,13-16,18-19H2,1-3H3
• InChIKey: GOLQLQSXMLPIQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7759387
• LogD (pH = 7.4): -0.7129
• Log P: 2.071236
• 摩尔折射率: 126.8816 cm^3
• 极化性: 48.85266 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.25
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6