1-(2-hydroxyethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 720438
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1N(CCO)CCCC1
• Canonical SMILES: OCCN1CCCCC1C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-26-19-9-5-7-17(15-19)16-6-4-8-18(14-16)22-21(25)20-10-2-3-11-23(20)12-13-24/h4-9,14-15,20,24H,2-3,10-13H2,1H3,(H,22,25)
• InChIKey: DLQDUJZUNWNZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(3'-methoxybiphenyl-3-yl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.23065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1775067
• LogD (pH = 7.4): 2.7156842
• Log P: 2.964229
• 摩尔折射率: 104.129 cm^3
• 极化性: 41.154697 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6