1-(dimethylamino)-3-{2-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-methoxyphenoxy}propan-2-ol

• ChemBase编号: 700412
• 分子式: C18H31N3O5S
• 平均质量: 401.52084
• 单一同位素质量: 401.19844211
• SMILES: S(=O)(=O)(N1CCN(Cc2c(OCC(CN(C)C)O)ccc(c2)OC)CC1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)S(=O)(=O)C)OCC(CN(C)C)O
• InChI: InChI=1S/C18H31N3O5S/c1-19(2)13-16(22)14-26-18-6-5-17(25-3)11-15(18)12-20-7-9-21(10-8-20)27(4,23)24/h5-6,11,16,22H,7-10,12-14H2,1-4H3
• InChIKey: CGAHCOPSTQVLJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-{2-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-methoxyphenoxy}propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-{2-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-methoxyphenoxy}propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-methoxy-2-{[4-(methylsulfonyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.080248
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.831771
• LogD (pH = 7.4): -1.7677304
• Log P: -0.44333765
• 摩尔折射率: 105.431 cm^3
• 极化性: 42.06481 Å^3
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.51
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 8