N-cyclopropyl-1-[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 468359
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cncnc1C)NC1CC1
• InChI: InChI=1S/C20H29N5O2/c1-14-18(11-21-13-22-14)20(27)24-9-6-17(7-10-24)25-8-2-3-15(12-25)19(26)23-16-4-5-16/h11,13,15-17H,2-10,12H2,1H3,(H,23,26)
• InChIKey: FQNOMHWHHAVEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.547875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7337806
• LogD (pH = 7.4): -2.3585773
• Log P: -0.38277972
• 摩尔折射率: 103.7947 cm^3
• 极化性: 39.49061 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4