1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 833387
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N(Cc1ncncc1)C
• Canonical SMILES: O=C(N(Cc1ccncn1)C)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H31N5O2/c1-24(14-18-6-9-22-15-23-18)20(27)17-3-2-10-26(13-17)19-7-11-25(12-8-19)21(28)16-4-5-16/h6,9,15-17,19H,2-5,7-8,10-14H2,1H3
• InChIKey: QDNMCEWLFAOZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-methyl-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-methyl-N-(pyrimidin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4083164
• LogD (pH = 7.4): -2.1192
• Log P: -0.024471577
• 摩尔折射率: 107.7078 cm^3
• 极化性: 41.61074 Å^3
• 极化表面积: 69.64 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: 0
• Log P: -0.51
• LOG S: -2.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5