diethyl({[2-ethyl-5-(3-propoxypiperidine-1-carbonyl)furan-3-yl]methyl})amine

• ChemBase编号: 786658
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: c1(C(=O)N2CC(OCCC)CCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1oc(c(c1)CN(CC)CC)CC
• InChI: InChI=1S/C20H34N2O3/c1-5-12-24-17-10-9-11-22(15-17)20(23)19-13-16(18(6-2)25-19)14-21(7-3)8-4/h13,17H,5-12,14-15H2,1-4H3
• InChIKey: BDKHNPUJOZTHLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[2-ethyl-5-(3-propoxypiperidine-1-carbonyl)furan-3-yl]methyl})amine
• IUPAC传统名: diethyl({[2-ethyl-5-(3-propoxypiperidine-1-carbonyl)furan-3-yl]methyl})amine
• 别名: N-ethyl-N-({2-ethyl-5-[(3-propoxypiperidin-1-yl)carbonyl]-3-furyl}methyl)ethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.71
• 极化表面积: 45.92 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37111887
• LogD (pH = 7.4): 2.1452518
• Log P: 3.0065007
• 摩尔折射率: 102.5616 cm^3
• 极化性: 39.065243 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9