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

• ChemBase编号: 411180
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c(ncs1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)c1scnc1C)C
• InChI: InChI=1S/C20H26FN3OS/c1-15-19(26-14-22-15)20(25)23(2)13-17-7-10-24(11-8-17)9-6-16-4-3-5-18(21)12-16/h3-5,12,14,17H,6-11,13H2,1-2H3
• InChIKey: MUFIEKNIGJGOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-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): -0.092112
• LogD (pH = 7.4): 1.6462518
• Log P: 2.8370838
• 摩尔折射率: 104.3669 cm^3
• 极化性: 39.27412 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: -3.69
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6