(3R,4R)-1-(3-chlorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 724416
• 分子式: C17H22ClNO2
• 平均质量: 307.81508
• 单一同位素质量: 307.13390663
• SMILES: N1(C(=O)c2cc(Cl)ccc2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H22ClNO2/c1-12-11-19(9-8-17(12,21)14-5-3-6-14)16(20)13-4-2-7-15(18)10-13/h2,4,7,10,12,14,21H,3,5-6,8-9,11H2,1H3/t12-,17+/m1/s1
• InChIKey: AOIDWLRCBROBPR-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3-chlorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3-chlorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(3-chlorobenzoyl)-4-cyclobutyl-3-methyl-4-piperidinol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.79
• 极化表面积: 40.54 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.279447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8215806
• LogD (pH = 7.4): 2.8215806
• Log P: 2.8215806
• 摩尔折射率: 84.3079 cm^3
• 极化性: 32.611435 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2