2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 390106
• 分子式: C18H33N5OS
• 平均质量: 367.55252
• 单一同位素质量: 367.2405817
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C1CCN(CC1)C)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H33N5OS/c1-20(2)18-19-12-17(25-18)14-22-9-10-23(16(13-22)6-11-24)15-4-7-21(3)8-5-15/h12,15-16,24H,4-11,13-14H2,1-3H3
• InChIKey: KSBQHXFJTCXBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3426113
• LogD (pH = 7.4): -1.1775814
• Log P: 0.8017191
• 摩尔折射率: 105.8242 cm^3
• 极化性: 40.60057 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -0.48
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 5