N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 556905
• 分子式: C18H27FN2OS
• 平均质量: 338.4831832
• 单一同位素质量: 338.18281271
• SMILES: C(=O)(C1(CCN(CC1)C)C)NCCCSCc1c(F)cccc1
• Canonical SMILES: CN1CCC(CC1)(C)C(=O)NCCCSCc1ccccc1F
• InChI: InChI=1S/C18H27FN2OS/c1-18(8-11-21(2)12-9-18)17(22)20-10-5-13-23-14-15-6-3-4-7-16(15)19/h3-4,6-7H,5,8-14H2,1-2H3,(H,20,22)
• InChIKey: LTRGKKJDBZBWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: N-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)-1,4-dimethylpiperidine-4-carboxamide
• 别名: N-{3-[(2-fluorobenzyl)thio]propyl}-1,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.266157
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.21931611
• LogD (pH = 7.4): 1.3482351
• Log P: 3.0076613
• 摩尔折射率: 96.3054 cm^3
• 极化性: 37.143085 Å^3
• 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.02
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7