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

• ChemBase编号: 608894
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(CC(C(=O)NCCc2ncc[nH]2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ncc[nH]1
• InChI: InChI=1S/C22H32N6O/c29-22(26-10-5-21-24-11-12-25-21)19-2-1-13-28(17-19)20-6-14-27(15-7-20)16-18-3-8-23-9-4-18/h3-4,8-9,11-12,19-20H,1-2,5-7,10,13-17H2,(H,24,25)(H,26,29)
• InChIKey: OSVTVROJLIXHJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.176389
• LogD (pH = 7.4): -2.5096037
• Log P: 0.28571013
• 摩尔折射率: 114.4355 cm^3
• 极化性: 44.42017 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: -0.15
• LOG S: -1.97
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7