3-(3-methoxyphenoxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 338840
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C21H26N2O4/c1-25-17-8-5-9-18(13-17)27-15-16-7-6-12-23(14-16)21(24)22-19-10-3-4-11-20(19)26-2/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: IRTMOWQEWABGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 3-[(3-methoxyphenoxy)methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.883694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1637888
• LogD (pH = 7.4): 3.1637754
• Log P: 3.163789
• 摩尔折射率: 105.0209 cm^3
• 极化性: 40.132736 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6