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

• ChemBase编号: 757930
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H30N4O2S/c1-22(2)20-21-12-19(27-20)15-23-8-9-24(17(14-23)7-10-25)13-16-5-4-6-18(11-16)26-3/h4-6,11-12,17,25H,7-10,13-15H2,1-3H3
• InChIKey: SRJVSXDOHSNJPY-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-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(3-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15816082
• LogD (pH = 7.4): 1.8643736
• Log P: 2.3417149
• 摩尔折射率: 111.4489 cm^3
• 极化性: 42.70298 Å^3
• 极化表面积: 52.07 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: 2.8
• LOG S: -1.84
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 6