1-[5-methoxy-2-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 457326
• 分子式: C22H35N5O3
• 平均质量: 417.545
• 单一同位素质量: 417.27399001
• SMILES: c1(cn(nc1)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H35N5O3/c1-24-7-9-27(10-8-24)16-20(28)17-30-22-11-21(29-4)6-5-19(22)15-25(2)13-18-12-23-26(3)14-18/h5-6,11-12,14,20,28H,7-10,13,15-17H2,1-4H3
• InChIKey: SWYQMXOYOQTTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.188658
• LogD (pH = 7.4): 0.006682514
• Log P: 0.9870624
• 摩尔折射率: 131.0748 cm^3
• 极化性: 46.40627 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 0.2
• LOG S: -0.18
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9