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

• ChemBase编号: 537636
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1N(CCCO)CCCC1
• Canonical SMILES: OCCCN1CCCCC1C(=O)Nc1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-27-20-10-5-8-18(16-20)17-7-4-9-19(15-17)23-22(26)21-11-2-3-12-24(21)13-6-14-25/h4-5,7-10,15-16,21,25H,2-3,6,11-14H2,1H3,(H,23,26)
• InChIKey: AKUAKYJEGIPJNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9428231
• LogD (pH = 7.4): 2.6152623
• Log P: 3.024189
• 摩尔折射率: 108.9944 cm^3
• 极化性: 42.99999 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7