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

• ChemBase编号: 541545
• 分子式: C22H36ClN3O3
• 平均质量: 425.99254
• 单一同位素质量: 425.24451971
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C22H36ClN3O3/c1-16(2)25-7-4-18(5-8-25)26-10-9-24(15-19(26)6-11-27)14-17-12-22(29-3)21(28)13-20(17)23/h12-13,16,18-19,27-28H,4-11,14-15H2,1-3H3
• InChIKey: QPTPJITTXSHPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-[1-(propan-2-yl)piperidin-4-yl]piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(1-isopropylpiperidin-4-yl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[3-(2-hydroxyethyl)-4-(1-isopropyl-4-piperidinyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.014996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7816856
• LogD (pH = 7.4): -0.11874069
• Log P: 1.2893864
• 摩尔折射率: 119.3461 cm^3
• 极化性: 46.6805 Å^3
• 极化表面积: 59.41 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: 6
• 质子供体: 2
• Log P: 2.75
• LOG S: -1.14
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5