4-(4-chlorophenyl)-1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 443993
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: C1(C(=O)N2CCC(CC2)(c2ccc(cc2)Cl)O)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-3-22-12-4-9-19(2,15-22)18(24)23-13-10-20(25,11-14-23)16-5-7-17(21)8-6-16/h5-8,25H,3-4,9-15H2,1-2H3
• InChIKey: WPSMNQBHYFSVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-(1-ethyl-3-methylpiperidine-3-carbonyl)piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8667286
• LogD (pH = 7.4): 0.3338743
• Log P: 2.5427654
• 摩尔折射率: 102.1125 cm^3
• 极化性: 39.86367 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3