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

• ChemBase编号: 648709
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(CC(C(=O)NCc2ncc[nH]2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ncc[nH]1
• InChI: InChI=1S/C21H30N6O/c28-21(25-14-20-23-9-10-24-20)18-2-1-11-27(16-18)19-5-12-26(13-6-19)15-17-3-7-22-8-4-17/h3-4,7-10,18-19H,1-2,5-6,11-16H2,(H,23,24)(H,25,28)
• InChIKey: GKPRXYWJEMQULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.578008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.173898
• LogD (pH = 7.4): -2.7204034
• Log P: 0.048697386
• 摩尔折射率: 109.7361 cm^3
• 极化性: 42.57719 Å^3
• 极化表面积: 77.15 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: 2
• Log P: -0.32
• LOG S: -1.73
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6