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

• ChemBase编号: 325323
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H33N5O2/c1-2-4-20-19(13-23-15-24-20)22(29)26-11-8-18(9-12-26)27-10-3-5-16(14-27)21(28)25-17-6-7-17/h13,15-18H,2-12,14H2,1H3,(H,25,28)
• InChIKey: VZOJXOKDWUDPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.545636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5881352
• LogD (pH = 7.4): -1.2117189
• Log P: 0.7623248
• 摩尔折射率: 113.0226 cm^3
• 极化性: 43.164787 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.58
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6