1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 322948
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3occc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccco1
• InChI: InChI=1S/C21H31N3O3/c25-20(22-10-7-19-4-2-14-27-19)17-3-1-11-24(15-17)18-8-12-23(13-9-18)21(26)16-5-6-16/h2,4,14,16-18H,1,3,5-13,15H2,(H,22,25)
• InChIKey: ZEBJAXSUYFYKRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(furan-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(2-furyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6748888
• LogD (pH = 7.4): -1.4017768
• Log P: 0.7140972
• 摩尔折射率: 103.9253 cm^3
• 极化性: 40.267513 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.73
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6