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

• ChemBase编号: 625889
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-26(17-21-24-9-10-25-21)22(29)19-5-3-11-28(16-19)20-6-12-27(13-7-20)15-18-4-2-8-23-14-18/h2,4,8-10,14,19-20H,3,5-7,11-13,15-17H2,1H3,(H,24,25)
• InChIKey: JKZPVUOEIOVYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.875489
• LogD (pH = 7.4): -2.4883876
• Log P: 0.27237344
• 摩尔折射率: 114.6328 cm^3
• 极化性: 44.419315 Å^3
• 极化表面积: 68.36 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: 1
• Log P: -0.02
• LOG S: -2.08
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6