3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide

• ChemBase编号: 388297
• 分子式: C17H25FN2OS
• 平均质量: 324.4566032
• 单一同位素质量: 324.16716265
• SMILES: C(=O)(N(CC1CNCCC1)C)CCSCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N(CC1CCCNC1)C
• InChI: InChI=1S/C17H25FN2OS/c1-20(12-15-3-2-9-19-11-15)17(21)8-10-22-13-14-4-6-16(18)7-5-14/h4-7,15,19H,2-3,8-13H2,1H3
• InChIKey: RQAMRDFPCUBZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-(piperidin-3-ylmethyl)propanamide
• 别名: 3-[(4-fluorobenzyl)thio]-N-methyl-N-(piperidin-3-ylmethyl)propanamide

理论计算性质

JChem

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.84337217
• LogD (pH = 7.4): -0.29844248
• Log P: 2.3845198
• 摩尔折射率: 91.0943 cm^3
• 极化性: 35.303196 Å^3

Provided by Chembridge

• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.83