1-[1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine

• ChemBase编号: 431902
• 分子式: C19H35N5O
• 平均质量: 349.5141
• 单一同位素质量: 349.28416077
• SMILES: c1(n(ccn1)CCOC)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C19H35N5O/c1-17(23-12-10-21(2)11-13-23)18-4-7-22(8-5-18)16-19-20-6-9-24(19)14-15-25-3/h6,9,17-18H,4-5,7-8,10-16H2,1-3H3
• InChIKey: JQSWDXKJDGFREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• IUPAC传统名: 1-[1-(1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine
• 别名: 1-[1-(1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperidin-4-yl)ethyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.0014668
• LogD (pH = 7.4): -1.5085567
• Log P: 0.7971411
• 摩尔折射率: 103.5607 cm^3
• 极化性: 40.341057 Å^3
• 极化表面积: 36.77 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.09
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 7