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

• ChemBase编号: 322528
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(CC1CC1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(CC1CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-22-8-10-24(11-9-22)15-19(25)16-27-21-12-20(26-3)7-6-18(21)14-23(2)13-17-4-5-17/h6-7,12,17,19,25H,4-5,8-11,13-16H2,1-3H3
• InChIKey: QGEOVPCFVNZZDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9742084
• LogD (pH = 7.4): -0.48911652
• Log P: 1.6153065
• 摩尔折射率: 109.5008 cm^3
• 极化性: 43.042557 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 1.61
• LOG S: -2.32
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10