[2-(diethylamino)-2-(furan-2-yl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 733513
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: c1(C(N(CC)CC)CNCC2CCN(CC2)C)occc1
• Canonical SMILES: CCN(C(c1ccco1)CNCC1CCN(CC1)C)CC
• InChI: InChI=1S/C17H31N3O/c1-4-20(5-2)16(17-7-6-12-21-17)14-18-13-15-8-10-19(3)11-9-15/h6-7,12,15-16,18H,4-5,8-11,13-14H2,1-3H3
• InChIKey: HUKCKZLKRYNABC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(diethylamino)-2-(furan-2-yl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N~1~,N~1~-diethyl-1-(2-furyl)-N~2~-[(1-methyl-4-piperidinyl)methyl]-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.391597
• LogD (pH = 7.4): -2.3872309
• Log P: 1.8712757
• 摩尔折射率: 89.1525 cm^3
• 极化性: 34.995586 Å^3
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.35
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 8