N4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide

• ChemBase编号: 413053
• 分子式: C19H28FN3O2S
• 平均质量: 381.5079232
• 单一同位素质量: 381.18862637
• SMILES: C(=O)(N1CCC(C(=O)NCCCSCc2ccc(F)cc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCC(CC1)C(=O)NCCCSCc1ccc(cc1)F)C
• InChI: InChI=1S/C19H28FN3O2S/c1-22(2)19(25)23-11-8-16(9-12-23)18(24)21-10-3-13-26-14-15-4-6-17(20)7-5-15/h4-7,16H,3,8-14H2,1-2H3,(H,21,24)
• InChIKey: WFOGYEPZVXPIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• IUPAC传统名: N4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-N1,N1-dimethylpiperidine-1,4-dicarboxamide
• 别名: N~4~-{3-[(4-fluorobenzyl)thio]propyl}-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.459787
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7923477
• LogD (pH = 7.4): 1.7923479
• Log P: 1.7923479
• 摩尔折射率: 104.5457 cm^3
• 极化性: 39.83444 Å^3
• 极化表面积: 52.65 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: 2.08
• LOG S: -3.76
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7