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

• ChemBase编号: 861201
• 分子式: C16H29N3O
• 平均质量: 279.42096
• 单一同位素质量: 279.23106256
• SMILES: C(c1occc1)(CNC1CCN(CC1)C)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNC1CCN(CC1)C)CC
• InChI: InChI=1S/C16H29N3O/c1-4-19(5-2)15(16-7-6-12-20-16)13-17-14-8-10-18(3)11-9-14/h6-7,12,14-15,17H,4-5,8-11,13H2,1-3H3
• InChIKey: ZJIQCUFWXLILFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.475939
• LogD (pH = 7.4): -1.3946174
• Log P: 1.4106749
• 摩尔折射率: 84.3345 cm^3
• 极化性: 33.150623 Å^3
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.72
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 7