N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 547664
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(C(N2CCOCC2)CNC(=O)C2CCN(CC2)C(C)C)oc(cc1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C20H33N3O3/c1-15(2)22-8-6-17(7-9-22)20(24)21-14-18(19-5-4-16(3)26-19)23-10-12-25-13-11-23/h4-5,15,17-18H,6-14H2,1-3H3,(H,21,24)
• InChIKey: UFDDJBPJDVRPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.565764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4934905
• LogD (pH = 7.4): -0.769044
• Log P: 1.2975888
• 摩尔折射率: 103.1733 cm^3
• 极化性: 40.077835 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.82
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6