1-(furan-2-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 709384
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: C1(C(=O)NCCSc2ccccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCSc1ccccc1
• InChI: InChI=1S/C19H24N2O2S/c22-19(20-10-13-24-18-8-2-1-3-9-18)16-6-4-11-21(14-16)15-17-7-5-12-23-17/h1-3,5,7-9,12,16H,4,6,10-11,13-15H2,(H,20,22)
• InChIKey: GAKDTAWQCGMMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-[2-(phenylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-[2-(phenylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.354471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15413807
• LogD (pH = 7.4): 1.5797184
• Log P: 2.7908933
• 摩尔折射率: 98.9895 cm^3
• 极化性: 38.40824 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 2.73
• LOG S: -4.04
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7