N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 487262
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)Cl)OC)CC)CN(C(=O)CC1)CC=C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N(Cc1cc(Cl)ccc1OC)CC
• InChI: InChI=1S/C19H25ClN2O3/c1-4-10-22-12-14(6-9-18(22)23)19(24)21(5-2)13-15-11-16(20)7-8-17(15)25-3/h4,7-8,11,14H,1,5-6,9-10,12-13H2,2-3H3
• InChIKey: FWGZPCABLWDUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-allyl-N-(5-chloro-2-methoxybenzyl)-N-ethyl-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.366601
• LogD (pH = 7.4): 2.3666012
• Log P: 2.3666012
• 摩尔折射率: 99.249 cm^3
• 极化性: 38.26417 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.4
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7