1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 834925
• 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)NCc3ncccc3)CCC2)CC1)C1(N)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1(N)CCC1)NCc1ccccn1
• InChI: InChI=1S/C22H33N5O2/c23-22(9-4-10-22)21(29)26-13-7-19(8-14-26)27-12-3-5-17(16-27)20(28)25-15-18-6-1-2-11-24-18/h1-2,6,11,17,19H,3-5,7-10,12-16,23H2,(H,25,28)
• InChIKey: WWVSYKZKXKGCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-aminocyclobutyl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.219589
• LogD (pH = 7.4): -3.31991
• Log P: -0.107955426
• 摩尔折射率: 111.8024 cm^3
• 极化性: 44.01961 Å^3
• 极化表面积: 91.56 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: 2
• Log P: -0.44
• LOG S: -1.75
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5