N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 650480
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: C1(C(=O)N(Cc2c(Cl)cccc2)CC=C)CN(C(=O)CC1)CC
• Canonical SMILES: C=CCN(C(=O)C1CCC(=O)N(C1)CC)Cc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-3-11-21(12-14-7-5-6-8-16(14)19)18(23)15-9-10-17(22)20(4-2)13-15/h3,5-8,15H,1,4,9-13H2,2H3
• InChIKey: WGHFIUAFFZHAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-ethyl-6-oxo-N-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: N-allyl-N-(2-chlorobenzyl)-1-ethyl-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.524272
• LogD (pH = 7.4): 2.5242724
• Log P: 2.5242724
• 摩尔折射率: 92.7858 cm^3
• 极化性: 35.742077 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6