2-chloro-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 648001
• 分子式: C19H29ClN2O3
• 平均质量: 368.89816
• 单一同位素质量: 368.18667048
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C19H29ClN2O3/c1-25-18-11-14(10-17(20)19(18)24)12-21-7-8-22(15-4-2-3-5-15)16(13-21)6-9-23/h10-11,15-16,23-24H,2-9,12-13H2,1H3
• InChIKey: MHNYQICKFBIETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.338966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5425804
• LogD (pH = 7.4): 0.9830695
• Log P: 1.7397182
• 摩尔折射率: 101.1408 cm^3
• 极化性: 39.656662 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 3.16
• LOG S: -1.24
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5