N-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide

• ChemBase编号: 608694
• 分子式: C22H27ClN2O4
• 平均质量: 418.91378
• 单一同位素质量: 418.16593503
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C22H27ClN2O4/c1-28-20-8-7-17(15-19(20)23)24-21(27)25-12-9-22(16-26,10-13-25)11-14-29-18-5-3-2-4-6-18/h2-8,15,26H,9-14,16H2,1H3,(H,24,27)
• InChIKey: OSGLQRCUTLZRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.678564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.269839
• LogD (pH = 7.4): 3.2698388
• Log P: 3.269839
• 摩尔折射率: 114.3891 cm^3
• 极化性: 43.821053 Å^3
• 极化表面积: 71.03 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: 3.08
• LOG S: -5.27
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6