N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 656388
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncnc(c1C)C)NC1CC1
• InChI: InChI=1S/C20H31N5O/c1-14-15(2)21-13-22-19(14)24-10-7-18(8-11-24)25-9-3-4-16(12-25)20(26)23-17-5-6-17/h13,16-18H,3-12H2,1-2H3,(H,23,26)
• InChIKey: JAPVYLLLFVUZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(5,6-dimethylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.544536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2655659
• LogD (pH = 7.4): -0.54587245
• Log P: 1.5351506
• 摩尔折射率: 104.7062 cm^3
• 极化性: 39.53497 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.8
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4