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

• ChemBase编号: 345067
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H27N3O4S/c21-17(18-7-13-25(22,23)20-8-1-2-9-20)15-5-10-19(11-6-15)14-16-4-3-12-24-16/h3-4,12,15H,1-2,5-11,13-14H2,(H,18,21)
• InChIKey: PUJPPLCBPVFRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.092617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9680834
• LogD (pH = 7.4): -1.1972259
• Log P: -0.23670232
• 摩尔折射率: 95.6485 cm^3
• 极化性: 37.777973 Å^3
• 极化表面积: 82.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 82.86 Å^2