N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 711689
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCC3=CCCCC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-22(24-13-10-18-5-2-1-3-6-18)20-7-4-14-26(17-20)21-11-15-25(16-12-21)23(28)19-8-9-19/h5,19-21H,1-4,6-17H2,(H,24,27)
• InChIKey: PUSZNJPLZPZLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4442496
• LogD (pH = 7.4): -0.17113763
• Log P: 1.9447365
• 摩尔折射率: 113.3294 cm^3
• 极化性: 43.87656 Å^3
• 极化表面积: 52.65 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: 1.59
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6