N3-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 827617
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: N1(C(=O)N)CC(C(=O)NCCCSCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCCSCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2S/c18-15-7-2-1-5-14(15)12-24-10-4-8-20-16(22)13-6-3-9-21(11-13)17(19)23/h1-2,5,7,13H,3-4,6,8-12H2,(H2,19,23)(H,20,22)
• InChIKey: KVXSPNDTHMANBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(3-{[(2-fluorophenyl)methyl]sulfanyl}propyl)piperidine-1,3-dicarboxamide
• 别名: N~3~-{3-[(2-fluorobenzyl)thio]propyl}piperidine-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.021898
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5009031
• LogD (pH = 7.4): 1.5009032
• Log P: 1.5009032
• 摩尔折射率: 94.5983 cm^3
• 极化性: 36.16614 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 0.42
• LOG S: -2.14
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7