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

• ChemBase编号: 794991
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: s1c(ccc1C)CNCc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1ccc(s1)C
• InChI: InChI=1S/C22H33N3O3S/c1-17-4-7-21(29-17)14-23-13-18-5-6-20(27-3)12-22(18)28-16-19(26)15-25-10-8-24(2)9-11-25/h4-7,12,19,23,26H,8-11,13-16H2,1-3H3
• InChIKey: ZWHXIYDJMQBEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[(5-methylthiophen-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[(5-methyl-2-thienyl)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: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4227712
• LogD (pH = 7.4): 1.0809063
• Log P: 2.7348967
• 摩尔折射率: 118.8229 cm^3
• 极化性: 46.40863 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: 1.16
• LOG S: -1.75
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9