1-[cyclohexyl(methyl)amino]-3-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 381781
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1c(c[nH]c1)CCNCc1c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CNCCc1c[nH]cn1
• InChI: InChI=1S/C22H34N4O2/c1-26(20-8-3-2-4-9-20)15-21(27)16-28-22-10-6-5-7-18(22)13-23-12-11-19-14-24-17-25-19/h5-7,10,14,17,20-21,23,27H,2-4,8-9,11-13,15-16H2,1H3,(H,24,25)
• InChIKey: GQEITRZCGSXUMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-[2-({[2-(1H-imidazol-4-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.9265585
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.570323
• LogD (pH = 7.4): -1.518166
• Log P: 2.4859912
• 摩尔折射率: 112.5096 cm^3
• 极化性: 44.220505 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -2.65
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 11