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

• ChemBase编号: 863717
• 分子式: C22H31N7O
• 平均质量: 409.52784
• 单一同位素质量: 409.25900865
• SMILES: n1c(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H31N7O/c1-23-20-6-10-25-22(27-20)28-12-7-19(8-13-28)29-11-3-5-18(16-29)21(30)26-15-17-4-2-9-24-14-17/h2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,1H3,(H,26,30)(H,23,25,27)
• InChIKey: PAWBQPZVXRVLOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.169525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.462798
• LogD (pH = 7.4): -1.0483011
• Log P: 1.0831593
• 摩尔折射率: 120.4578 cm^3
• 极化性: 44.72675 Å^3
• 极化表面积: 86.28 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: 2.11
• LOG S: -2.69
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6