1-(2-{[(cyclopropylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 672106
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(ccc(c1)OC)CNCC1CC1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCC1CC1
• InChI: InChI=1S/C20H33N3O3/c1-22-7-9-23(10-8-22)14-18(24)15-26-20-11-19(25-2)6-5-17(20)13-21-12-16-3-4-16/h5-6,11,16,18,21,24H,3-4,7-10,12-15H2,1-2H3
• InChIKey: RVKIDYUQVVVKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(cyclopropylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(cyclopropylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[(cyclopropylmethyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4746385
• LogD (pH = 7.4): -1.4224876
• Log P: 1.2322586
• 摩尔折射率: 104.2061 cm^3
• 极化性: 41.2001 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.59
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9