1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 525728
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H21FN2OS/c1-13-17(23-12-20-13)8-9-18(22)21-10-3-2-7-16(21)14-5-4-6-15(19)11-14/h4-6,11-12,16H,2-3,7-10H2,1H3
• InChIKey: ULRSYRIREAATKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 2-(3-fluorophenyl)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3955495
• LogD (pH = 7.4): 3.3958788
• Log P: 3.3958828
• 摩尔折射率: 89.9614 cm^3
• 极化性: 34.338146 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.4
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4