4-(4-chlorophenoxy)-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 605698
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C1(C(=O)NCC(c2ccccc2)O)(Oc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H23ClN2O3/c21-16-6-8-17(9-7-16)26-20(10-12-22-13-11-20)19(25)23-14-18(24)15-4-2-1-3-5-15/h1-9,18,22,24H,10-14H2,(H,23,25)
• InChIKey: VJAWJRHDOJPOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.095366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9067784
• LogD (pH = 7.4): 0.10399748
• Log P: 2.2803795
• 摩尔折射率: 100.9008 cm^3
• 极化性: 39.814743 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.43
• LOG S: -4.01
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6