N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 376996
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCSC1CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c22-19(20-10-14-24-18-6-2-1-3-7-18)16-8-11-21(12-9-16)15-17-5-4-13-23-17/h4-5,13,16,18H,1-3,6-12,14-15H2,(H,20,22)
• InChIKey: RIEKLXDSMCLJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.586439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1174359
• LogD (pH = 7.4): 1.8882934
• Log P: 2.848817
• 摩尔折射率: 100.3309 cm^3
• 极化性: 39.152134 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: 2.84
• LOG S: -4.18
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 7