N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 475551
• 分子式: C22H30FN3OS
• 平均质量: 403.5565032
• 单一同位素质量: 403.20936182
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1csc(n1)C(C)C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H30FN3OS/c1-16(2)21-24-20(15-28-21)22(27)25(3)13-17-7-6-11-26(14-17)12-10-18-8-4-5-9-19(18)23/h4-5,8-9,15-17H,6-7,10-14H2,1-3H3
• InChIKey: MGADDQLAJALKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-isopropyl-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-2-isopropyl-N-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4446326
• LogD (pH = 7.4): 3.1847432
• Log P: 4.367268
• 摩尔折射率: 113.1626 cm^3
• 极化性: 42.946796 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6