1-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 863280
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C21H26N2O3/c1-26-18-6-4-5-17(15-18)19-7-2-3-8-20(19)22-21(25)16-9-11-23(12-10-16)13-14-24/h2-8,15-16,24H,9-14H2,1H3,(H,22,25)
• InChIKey: IJZGCVNPWLGKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(3'-methoxybiphenyl-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3540325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5379913
• LogD (pH = 7.4): 1.1631866
• Log P: 2.497034
• 摩尔折射率: 104.539 cm^3
• 极化性: 41.157227 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: 2.11
• LOG S: -3.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6