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

• ChemBase编号: 313631
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(C1CCN(Cc2occc2)CC1)NCCSc1ncccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCSc1ccccn1
• InChI: InChI=1S/C18H23N3O2S/c22-18(20-9-13-24-17-5-1-2-8-19-17)15-6-10-21(11-7-15)14-16-4-3-12-23-16/h1-5,8,12,15H,6-7,9-11,13-14H2,(H,20,22)
• InChIKey: YNFPJBPEZOEARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72318125
• LogD (pH = 7.4): 1.0512022
• Log P: 2.011771
• 摩尔折射率: 97.3001 cm^3
• 极化性: 37.526546 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.11
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7