N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 645596
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(C(=O)N(CC2CN(CCc3c(F)cccc3)CCC2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H26FN3OS/c1-15-19(26-14-22-15)20(25)23(2)12-16-6-5-10-24(13-16)11-9-17-7-3-4-8-18(17)21/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3
• InChIKey: YTVKFACGDXAPGL-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,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.045224395
• LogD (pH = 7.4): 1.6945738
• Log P: 2.8786404
• 摩尔折射率: 104.2681 cm^3
• 极化性: 39.27545 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.57
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6