1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide

• ChemBase编号: 734193
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CCC(C(=O)N(CC#C)CC=C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)CC#C
• InChI: InChI=1S/C21H26N2O3/c1-4-13-22(14-5-2)21(25)18-8-11-20(24)23(16-18)15-12-17-6-9-19(26-3)10-7-17/h1,5-7,9-10,18H,2,8,11-16H2,3H3
• InChIKey: VDHPMVWIPAGLGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-2-propyn-1-yl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9224926
• LogD (pH = 7.4): 1.9224929
• Log P: 1.9224929
• 摩尔折射率: 102.0308 cm^3
• 极化性: 38.975246 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.82
• LOG S: -2.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8