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

• ChemBase编号: 629316
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ncc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C21H30N6O/c28-21(25-14-18-5-1-2-8-22-18)17-4-3-11-27(15-17)19-6-12-26(13-7-19)16-20-23-9-10-24-20/h1-2,5,8-10,17,19H,3-4,6-7,11-16H2,(H,23,24)(H,25,28)
• InChIKey: ZAQKYURXHVSPEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9556386
• LogD (pH = 7.4): -2.5245984
• Log P: 0.13016927
• 摩尔折射率: 109.2139 cm^3
• 极化性: 42.57828 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: 0.04
• LOG S: -2.03
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6