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

• ChemBase编号: 850376
• 分子式: C21H35N3O2S
• 平均质量: 393.5865
• 单一同位素质量: 393.24499838
• SMILES: N1(CC(COc2ccc(CN(C3CCSCC3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(C1CCSCC1)C
• InChI: InChI=1S/C21H35N3O2S/c1-22-9-11-24(12-10-22)16-20(25)17-26-21-5-3-18(4-6-21)15-23(2)19-7-13-27-14-8-19/h3-6,19-20,25H,7-17H2,1-2H3
• InChIKey: SPHYHGUDMPYWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[methyl(thian-4-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-methylpiperazin-1-yl)-3-(4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}phenoxy)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1304193
• LogD (pH = 7.4): -1.0470786
• Log P: 1.8450607
• 摩尔折射率: 115.5487 cm^3
• 极化性: 45.43503 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -2.78
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8