ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate

• ChemBase编号: 376844
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: n1c(sc(c1)CN1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(s1)C)Cc1cccc(c1)F
• InChI: InChI=1S/C20H25FN2O2S/c1-3-25-19(24)20(12-16-5-4-6-17(21)11-16)7-9-23(10-8-20)14-18-13-22-15(2)26-18/h4-6,11,13H,3,7-10,12,14H2,1-2H3
• InChIKey: NAVBUCFMLOIHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4782374
• LogD (pH = 7.4): 3.1899881
• Log P: 3.6818411
• 摩尔折射率: 101.3469 cm^3
• 极化性: 39.111073 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.38
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5