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

• ChemBase编号: 516120
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c1(oc(cc1)C)C(CNC(=O)C1CCN(C(=O)C2CC2)CC1)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)CNC(=O)C1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H29N3O3/c1-13-4-7-17(25-13)16(21(2)3)12-20-18(23)14-8-10-22(11-9-14)19(24)15-5-6-15/h4,7,14-16H,5-6,8-12H2,1-3H3,(H,20,23)
• InChIKey: FCOMQCIAVBOQGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.442802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3119597
• LogD (pH = 7.4): 0.353136
• Log P: 0.7493968
• 摩尔折射率: 96.6018 cm^3
• 极化性: 37.238426 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: 1.08
• LOG S: -2.66
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6