dimethyl[2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine

• ChemBase编号: 324802
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: c1(oc(cc1)CCC)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)OCCN(C)C
• InChI: InChI=1S/C17H30N2O2/c1-4-5-16-6-7-17(21-16)14-19-10-8-15(9-11-19)20-13-12-18(2)3/h6-7,15H,4-5,8-14H2,1-3H3
• InChIKey: UTARNNVBHOZWNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• IUPAC传统名: dimethyl[2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• 别名: N,N-dimethyl-2-({1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}oxy)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.7717233
• LogD (pH = 7.4): -0.3536163
• Log P: 2.1213722
• 摩尔折射率: 87.7609 cm^3
• 极化性: 34.070374 Å^3
• 极化表面积: 28.85 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: 0
• Log P: 1.95
• LOG S: -2.0
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8