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

• ChemBase编号: 742767
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: N1(CC(C(=O)NCc2ncncc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1ccncn1
• InChI: InChI=1S/C22H30N6O/c29-22(25-14-20-5-9-24-17-26-20)19-4-2-10-28(16-19)21-6-11-27(12-7-21)15-18-3-1-8-23-13-18/h1,3,5,8-9,13,17,19,21H,2,4,6-7,10-12,14-16H2,(H,25,29)
• InChIKey: ZXBGMVUUWQWOSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3264885
• LogD (pH = 7.4): -2.4134429
• Log P: 0.25196248
• 摩尔折射率: 113.5964 cm^3
• 极化性: 43.97283 Å^3
• 极化表面积: 74.25 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: 6
• 质子供体: 1
• Log P: -0.64
• LOG S: -1.54
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6