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

• ChemBase编号: 501258
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(nc(sc1)C)C(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C20H26FN3OS/c1-15-22-19(14-26-15)20(25)23(2)13-16-7-10-24(11-8-16)12-9-17-5-3-4-6-18(17)21/h3-6,14,16H,7-13H2,1-2H3
• InChIKey: HKTLOPPYSZJSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,2-dimethyl-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): 0.16959086
• LogD (pH = 7.4): 1.9122941
• Log P: 3.0821893
• 摩尔折射率: 104.06 cm^3
• 极化性: 39.273155 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: -3.8
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6