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

• ChemBase编号: 548125
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H32N6O/c1-26(17-21-24-10-11-25-21)22(29)19-3-2-12-28(16-19)20-6-13-27(14-7-20)15-18-4-8-23-9-5-18/h4-5,8-11,19-20H,2-3,6-7,12-17H2,1H3,(H,24,25)
• InChIKey: TWYUKSZAZWWPCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 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

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.608944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.965046
• LogD (pH = 7.4): -2.5162973
• Log P: 0.27237344
• 摩尔折射率: 114.6328 cm^3
• 极化性: 44.41906 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6