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

• ChemBase编号: 556054
• 分子式: C22H32N4O2S
• 平均质量: 416.58008
• 单一同位素质量: 416.22459728
• SMILES: c1(ncc(s1)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO)N1CCCC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C22H32N4O2S/c1-28-20-6-4-5-18(13-20)15-26-11-10-24(16-19(26)7-12-27)17-21-14-23-22(29-21)25-8-2-3-9-25/h4-6,13-14,19,27H,2-3,7-12,15-17H2,1H3
• InChIKey: INLZHTQEIQQWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3-methoxybenzyl)-4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-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): 0.5692485
• LogD (pH = 7.4): 2.2738805
• Log P: 2.7475123
• 摩尔折射率: 118.9899 cm^3
• 极化性: 45.657146 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: 3.43
• LOG S: -2.34
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 7