N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 862669
• 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(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1)C
• InChI: InChI=1S/C22H35N5O/c1-3-5-17-14-23-16(2)24-21(17)26-12-9-20(10-13-26)27-11-4-6-18(15-27)22(28)25-19-7-8-19/h14,18-20H,3-13,15H2,1-2H3,(H,25,28)
• InChIKey: UAUBWOUVYVSVIQ-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-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-methyl-5-propylpyrimidin-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.548712
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2269735
• LogD (pH = 7.4): 0.74565935
• Log P: 2.8413494
• 摩尔折射率: 113.9411 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: 2.05
• LOG S: -3.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6