4-(4-chlorophenyl)-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 496271
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O3/c1-25-13-12-21-9-6-15(14-21)18(23)22-10-7-19(24,8-11-22)16-2-4-17(20)5-3-16/h2-5,15,24H,6-14H2,1H3
• InChIKey: SRGKTISSKDQBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.963162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1010554
• LogD (pH = 7.4): -0.5471595
• Log P: 1.138399
• 摩尔折射率: 99.3054 cm^3
• 极化性: 38.731735 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5