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

• ChemBase编号: 671558
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccn1)NCc1ccccn1
• InChI: InChI=1S/C21H28N6O/c28-20(25-15-18-6-1-2-9-22-18)17-5-3-12-27(16-17)19-7-13-26(14-8-19)21-23-10-4-11-24-21/h1-2,4,6,9-11,17,19H,3,5,7-8,12-16H2,(H,25,28)
• InChIKey: IZOJHOFKYRHDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2734754
• LogD (pH = 7.4): -0.8959991
• Log P: 1.0973957
• 摩尔折射率: 109.4283 cm^3
• 极化性: 41.748528 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.72
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5