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

• ChemBase编号: 650862
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(C1CN(CCCO)CCC1)Nc1ccc(c2cc(OC)ccc2)cc1
• Canonical SMILES: OCCCN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-27-21-7-2-5-18(15-21)17-8-10-20(11-9-17)23-22(26)19-6-3-12-24(16-19)13-4-14-25/h2,5,7-11,15,19,25H,3-4,6,12-14,16H2,1H3,(H,23,26)
• InChIKey: WDRVAGARVKVWQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56830025
• LogD (pH = 7.4): 0.9325621
• Log P: 2.7129014
• 摩尔折射率: 109.2504 cm^3
• 极化性: 42.998985 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: 2.08
• LOG S: -3.66
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7