1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 827633
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3oc(cc3)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C22H33N3O3/c1-16-4-7-20(28-16)8-11-23-21(26)18-3-2-12-25(15-18)19-9-13-24(14-10-19)22(27)17-5-6-17/h4,7,17-19H,2-3,5-6,8-15H2,1H3,(H,23,26)
• InChIKey: ZZGOYTDSNBWEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-(cyclopropylcarbonyl)-N-[2-(5-methyl-2-furyl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.41557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4753275
• LogD (pH = 7.4): -1.2022156
• Log P: 0.91365856
• 摩尔折射率: 109.075 cm^3
• 极化性: 42.03068 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: 1.75
• LOG S: -3.52
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6