(3S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 597860
• 分子式: C16H20ClNO3
• 平均质量: 309.7879
• 单一同位素质量: 309.11317119
• SMILES: C1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H20ClNO3/c1-15(21)8-9-18(10-13(15)19)14(20)16(6-7-16)11-2-4-12(17)5-3-11/h2-5,13,19,21H,6-10H2,1H3/t13-,15+/m0/s1
• InChIKey: NOGXLKOHTACVLC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466497
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3990644
• LogD (pH = 7.4): 1.3990642
• Log P: 1.3990645
• 摩尔折射率: 80.5189 cm^3
• 极化性: 31.628727 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.84
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2