N-cyclopropyl-1-{1-[2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 422267
• 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)NC3CC3)CCC2)CC1)c1cnc(nc1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1cnc(nc1)C(C)C)NC1CC1
• InChI: InChI=1S/C22H33N5O2/c1-15(2)20-23-12-17(13-24-20)22(29)26-10-7-19(8-11-26)27-9-3-4-16(14-27)21(28)25-18-5-6-18/h12-13,15-16,18-19H,3-11,14H2,1-2H3,(H,25,28)
• InChIKey: LPUQOQPLXCAYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-isopropylpyrimidine-5-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(2-isopropylpyrimidin-5-yl)carbonyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.551209
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3393958
• LogD (pH = 7.4): -0.8752138
• Log P: 1.1067626
• 摩尔折射率: 113.029 cm^3
• 极化性: 43.165356 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: -0.18
• LOG S: -3.27
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5