N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 525016
• 分子式: C22H35N5O
• 平均质量: 385.5462
• 单一同位素质量: 385.28416077
• SMILES: c1(nc(ncc1CCC)C)N1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H35N5O/c1-3-4-18-15-23-16(2)24-21(18)27-13-9-20(10-14-27)26-11-7-17(8-12-26)22(28)25-19-5-6-19/h15,17,19-20H,3-14H2,1-2H3,(H,25,28)
• InChIKey: YZXJERMDHIDEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(2-methyl-5-propylpyrimidin-4-yl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.765447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2997876
• LogD (pH = 7.4): 0.7937507
• Log P: 2.6954098
• 摩尔折射率: 114.0951 cm^3
• 极化性: 43.216908 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6