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

• ChemBase编号: 452177
• 分子式: C20H26FN3OS2
• 平均质量: 407.5683432
• 单一同位素质量: 407.15013269
• SMILES: c1(nc(sc1)SC)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CSc1scc(n1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C20H26FN3OS2/c1-23(19(25)18-14-27-20(22-18)26-2)13-16-7-10-24(11-8-16)9-6-15-4-3-5-17(21)12-15/h3-5,12,14,16H,6-11,13H2,1-2H3
• InChIKey: NEUUTLSOGPMGIZ-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-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(methylthio)-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): 1.34241
• LogD (pH = 7.4): 3.0807598
• Log P: 4.2715917
• 摩尔折射率: 111.8515 cm^3
• 极化性: 42.431267 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: 3.23
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6