dimethyl[2-({1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine

• ChemBase编号: 860172
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CCC(CC1)OCCN(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)Cc1oc2c(c1C)cccc2)C
• InChI: InChI=1S/C19H28N2O2/c1-15-17-6-4-5-7-18(17)23-19(15)14-21-10-8-16(9-11-21)22-13-12-20(2)3/h4-7,16H,8-14H2,1-3H3
• InChIKey: OUQMAJMWVRSLQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• IUPAC传统名: dimethyl[2-({1-[(3-methyl-1-benzofuran-2-yl)methyl]piperidin-4-yl}oxy)ethyl]amine
• 别名: N,N-dimethyl-2-({1-[(3-methyl-1-benzofuran-2-yl)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): -3.8455758
• LogD (pH = 7.4): -0.60461086
• Log P: 2.487019
• 摩尔折射率: 94.8551 cm^3
• 极化性: 37.933907 Å^3
• 极化表面积: 28.85 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: 0
• Log P: 2.18
• LOG S: -2.36
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 6