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

• ChemBase编号: 478908
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C2CCN(Cc3nc[nH]c3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c[nH]cn1)NCc1cccnc1
• InChI: InChI=1S/C21H30N6O/c28-21(24-13-17-2-1-7-22-12-17)18-3-10-27(11-4-18)20-5-8-26(9-6-20)15-19-14-23-16-25-19/h1-2,7,12,14,16,18,20H,3-6,8-11,13,15H2,(H,23,25)(H,24,28)
• InChIKey: GRCCUXASRDUWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.322108
• LogD (pH = 7.4): -2.5042286
• Log P: -0.09890463
• 摩尔折射率: 110.0409 cm^3
• 极化性: 42.57664 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: -0.51
• LOG S: -1.56
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6