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

• ChemBase编号: 833252
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN2OS/c1-25(23(27)20-6-8-22(28-2)9-7-20)17-19-11-14-26(15-12-19)13-10-18-4-3-5-21(24)16-18/h3-9,16,19H,10-15,17H2,1-2H3
• InChIKey: OXBCZTHVBMGXIN-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-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(methylsulfanyl)benzamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(methylthio)benzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.99
• 极化表面积: 23.55 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6135168
• LogD (pH = 7.4): 3.3518667
• Log P: 4.5426984
• 摩尔折射率: 117.5418 cm^3
• 极化性: 44.582783 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7