1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide

• ChemBase编号: 362571
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NC(c2cnccc2)CC(C)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-22(2,3)14-19(18-8-5-11-23-15-18)24-20(26)16-9-12-25(13-10-16)21(27)17-6-4-7-17/h5,8,11,15-17,19H,4,6-7,9-10,12-14H2,1-3H3,(H,24,26)
• InChIKey: INJLEAPPXJYZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[3,3-dimethyl-1-(3-pyridinyl)butyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.466927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5400083
• LogD (pH = 7.4): 2.6078496
• Log P: 2.608806
• 摩尔折射率: 106.3835 cm^3
• 极化性: 41.690613 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.56
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6