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

• ChemBase编号: 822934
• 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(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1ccncn1
• InChI: InChI=1S/C22H30N6O/c29-22(25-14-20-5-10-24-17-26-20)19-2-1-11-28(16-19)21-6-12-27(13-7-21)15-18-3-8-23-9-4-18/h3-5,8-10,17,19,21H,1-2,6-7,11-16H2,(H,25,29)
• InChIKey: JNVFWNLYTRZVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.100106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4158335
• LogD (pH = 7.4): -2.441929
• Log P: 0.25196248
• 摩尔折射率: 113.5964 cm^3
• 极化性: 43.972576 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