N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methylpiperidine-4-carboxamide

• ChemBase编号: 440987
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C(=O)(C1(CCNCC1)C)NCCCSCc1occc1
• Canonical SMILES: O=C(C1(C)CCNCC1)NCCCSCc1ccco1
• InChI: InChI=1S/C15H24N2O2S/c1-15(5-8-16-9-6-15)14(18)17-7-3-11-20-12-13-4-2-10-19-13/h2,4,10,16H,3,5-9,11-12H2,1H3,(H,17,18)
• InChIKey: HOHCXDZZPUFIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-4-methylpiperidine-4-carboxamide
• 别名: N-{3-[(2-furylmethyl)thio]propyl}-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456754
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.8386673
• LogD (pH = 7.4): -1.2340752
• Log P: 1.3862506
• 摩尔折射率: 83.3392 cm^3
• 极化性: 32.51749 Å^3
• 极化表面积: 54.27 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: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 54.27 Å^2
• 可自由旋转的化学键: 7