4-[(2-fluorophenyl)methyl]-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine

• ChemBase编号: 395938
• 分子式: C17H23FN2OS
• 平均质量: 322.4407232
• 单一同位素质量: 322.15151259
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2OS/c1-19-12-22-11-16(19)17(21)20-8-6-13(7-9-20)10-14-4-2-3-5-15(14)18/h2-5,13,16H,6-12H2,1H3/t16-/m0/s1
• InChIKey: DLGIDOKTTHPMBT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4358509
• LogD (pH = 7.4): 2.6418061
• Log P: 2.6451797
• 摩尔折射率: 89.3374 cm^3
• 极化性: 34.510517 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.16
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3