N-(cyclopent-3-en-1-yl)-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 716476
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CC=CC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1CC=CC1
• InChI: InChI=1S/C20H31N3O2/c24-19(21-17-5-1-2-6-17)16-4-3-11-23(14-16)18-9-12-22(13-10-18)20(25)15-7-8-15/h1-2,15-18H,3-14H2,(H,21,24)
• InChIKey: GBMAYWYVJGVOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclopent-3-en-1-yl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.667439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5087285
• LogD (pH = 7.4): -1.1829
• Log P: 0.86219794
• 摩尔折射率: 99.5862 cm^3
• 极化性: 38.353123 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.61
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4