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

• ChemBase编号: 343199
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1c[nH]cn1)NCc1cccnc1
• InChI: InChI=1S/C21H30N6O/c28-21(24-12-17-3-1-7-22-11-17)18-4-2-8-27(14-18)20-5-9-26(10-6-20)15-19-13-23-16-25-19/h1,3,7,11,13,16,18,20H,2,4-6,8-10,12,14-15H2,(H,23,25)(H,24,28)
• InChIKey: YALBGNMAHZFXTH-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-3-carboxamide
• IUPAC传统名: 1-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(1H-imidazol-4-ylmethyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.907958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.189499
• LogD (pH = 7.4): -2.5779185
• Log P: 0.057002824
• 摩尔折射率: 109.8869 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: -0.46
• LOG S: -1.61
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6