1-(cyclohexylmethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 559953
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(C(=O)CCC(C(=O)NCC(O)(CC=C)CC=C)C1)CC1CCCCC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)CC1CCCCC1)(CC=C)O
• InChI: InChI=1S/C21H34N2O3/c1-3-12-21(26,13-4-2)16-22-20(25)18-10-11-19(24)23(15-18)14-17-8-6-5-7-9-17/h3-4,17-18,26H,1-2,5-16H2,(H,22,25)
• InChIKey: NFAWGRMLYKDFHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-6-oxopiperidine-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.260914
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3315597
• LogD (pH = 7.4): 2.33156
• Log P: 2.33156
• 摩尔折射率: 103.9929 cm^3
• 极化性: 40.50283 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.32
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 9