N-ethyl-1-(2-hydroxyethyl)-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide

• ChemBase编号: 398346
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(C1CN(CCC1)CCO)N(CCOc1c(C)cccc1)CC
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N(CCOc1ccccc1C)CC
• InChI: InChI=1S/C19H30N2O3/c1-3-21(12-14-24-18-9-5-4-7-16(18)2)19(23)17-8-6-10-20(15-17)11-13-22/h4-5,7,9,17,22H,3,6,8,10-15H2,1-2H3
• InChIKey: WVAGZQJDLQTXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-hydroxyethyl)-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-hydroxyethyl)-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-1-(2-hydroxyethyl)-N-[2-(2-methylphenoxy)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.593214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2654811
• LogD (pH = 7.4): 0.37047806
• Log P: 1.883774
• 摩尔折射率: 96.4659 cm^3
• 极化性: 37.49406 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.38
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8