1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)piperidine-3-carboxamide

• ChemBase编号: 720977
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3Cc4c(C3)cccc4)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H33N3O2/c28-23(25-21-14-18-4-1-2-5-19(18)15-21)20-6-3-11-27(16-20)22-9-12-26(13-10-22)24(29)17-7-8-17/h1-2,4-5,17,20-22H,3,6-16H2,(H,25,28)
• InChIKey: DIVCKCCUAFNCFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(2,3-dihydro-1H-inden-2-yl)piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Log P: 1.9822077
• 摩尔折射率: 114.4038 cm^3
• 极化性: 44.501457 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.622434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3887186
• LogD (pH = 7.4): -0.06289022

Provided by Chembridge

• Log P: 3.27
• LOG S: -4.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1