5-chloro-4-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase编号: 477848
• 分子式: C19H25ClN2O3S
• 平均质量: 396.9314
• 单一同位素质量: 396.12744135
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C19H25ClN2O3S/c1-25-19-9-14(17(20)10-18(19)24)11-21-5-6-22(15(12-21)4-7-23)13-16-3-2-8-26-16/h2-3,8-10,15,23-24H,4-7,11-13H2,1H3
• InChIKey: STLXNPBULMKZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(2-thienylmethyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.2010145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44279677
• LogD (pH = 7.4): 2.2058659
• Log P: 2.7005315
• 摩尔折射率: 106.2301 cm^3
• 极化性: 41.257267 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.54
• LOG S: -1.74
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6