1-[4-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 687746
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: n1c(c(sc1CNCc1ccc(OCC(CN2CCN(CC2)C)O)cc1)C)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCc1sc(c(n1)C)C
• InChI: InChI=1S/C21H32N4O2S/c1-16-17(2)28-21(23-16)13-22-12-18-4-6-20(7-5-18)27-15-19(26)14-25-10-8-24(3)9-11-25/h4-7,19,22,26H,8-15H2,1-3H3
• InChIKey: UNILEHFMLRZBTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7497928
• LogD (pH = 7.4): 0.6559596
• Log P: 1.8430159
• 摩尔折射率: 114.5967 cm^3
• 极化性: 44.773075 Å^3
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.94
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 9