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

• ChemBase编号: 335112
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CC(C(=O)NCC(O)(CC=C)CC=C)CCC1=O)C1CC1
• Canonical SMILES: C=CCC(CNC(=O)C1CCC(=O)N(C1)C1CC1)(CC=C)O
• InChI: InChI=1S/C17H26N2O3/c1-3-9-17(22,10-4-2)12-18-16(21)13-5-8-15(20)19(11-13)14-6-7-14/h3-4,13-14,22H,1-2,5-12H2,(H,18,21)
• InChIKey: PUGCIKGLEQGDFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.257258
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.68284094
• LogD (pH = 7.4): 0.6828412
• Log P: 0.68284124
• 摩尔折射率: 85.4591 cm^3
• 极化性: 33.145054 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8