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

• ChemBase编号: 526085
• 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)NCc4cnccc4)CCC3)CC2)ncccn1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccn1)NCc1cccnc1
• InChI: InChI=1S/C21H28N6O/c28-20(25-15-17-4-1-8-22-14-17)18-5-2-11-27(16-18)19-6-12-26(13-7-19)21-23-9-3-10-24-21/h1,3-4,8-10,14,18-19H,2,5-7,11-13,15-16H2,(H,25,28)
• InChIKey: IOJXPAOCFDAVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.164937
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4133039
• LogD (pH = 7.4): -1.0000175
• Log P: 1.0159237
• 摩尔折射率: 109.9505 cm^3
• 极化性: 41.747684 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