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

• ChemBase编号: 754803
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(oc(cc1)C)C(CNC(=O)C1CCN(CC1)C(C)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)C1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C18H31N3O2/c1-13(2)21-10-8-15(9-11-21)18(22)19-12-16(20(4)5)17-7-6-14(3)23-17/h6-7,13,15-16H,8-12H2,1-5H3,(H,19,22)
• InChIKey: ATINSINAFVGDQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.673167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9196303
• LogD (pH = 7.4): -0.93808305
• Log P: 1.5160892
• 摩尔折射率: 94.0988 cm^3
• 极化性: 36.426327 Å^3
• 极化表面积: 48.72 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: 2.18
• LOG S: -3.41
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 6