N-cyclopropyl-1-[1-(2-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 696925
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C(=O)(c1c(O)cccc1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1O)NC1CC1
• InChI: InChI=1S/C21H29N3O3/c25-19-6-2-1-5-18(19)21(27)23-12-9-17(10-13-23)24-11-3-4-15(14-24)20(26)22-16-7-8-16/h1-2,5-6,15-17,25H,3-4,7-14H2,(H,22,26)
• InChIKey: BAZHWTPELIQKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2-hydroxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2-hydroxybenzoyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.106328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5103797
• LogD (pH = 7.4): -0.057225574
• Log P: 0.5680931
• 摩尔折射率: 104.5198 cm^3
• 极化性: 40.10513 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.9
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4