1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 508157
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3nc(cc(n3)C)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H33N5O2/c1-15-12-16(2)25-20(24-15)13-23-21(28)18-4-3-9-27(14-18)19-7-10-26(11-8-19)22(29)17-5-6-17/h12,17-19H,3-11,13-14H2,1-2H3,(H,23,28)
• InChIKey: ZRCYYPNFDJAHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.179891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9076197
• LogD (pH = 7.4): -1.4748809
• Log P: 0.5565942
• 摩尔折射率: 112.027 cm^3
• 极化性: 43.296604 Å^3
• 极化表面积: 78.43 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: 0.75
• LOG S: -2.75
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5