(3R,4R)-1-(4-chloro-2-fluorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol

• ChemBase编号: 342753
• 分子式: C17H21ClFNO2
• 平均质量: 325.8055432
• 单一同位素质量: 325.12448482
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C17H21ClFNO2/c1-11-10-20(8-7-17(11,22)12-3-2-4-12)16(21)14-6-5-13(18)9-15(14)19/h5-6,9,11-12,22H,2-4,7-8,10H2,1H3/t11-,17+/m1/s1
• InChIKey: AXYOEOCWUMBGKK-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-chloro-2-fluorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-chloro-2-fluorobenzoyl)-4-cyclobutyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-chloro-2-fluorobenzoyl)-4-cyclobutyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9642825
• LogD (pH = 7.4): 2.9642825
• Log P: 2.9642828
• 摩尔折射率: 84.5243 cm^3
• 极化性: 32.33302 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.21
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2