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

• ChemBase编号: 510215
• 分子式: C22H36ClN3O3
• 平均质量: 425.99254
• 单一同位素质量: 425.24451971
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(Cl)c(c(c1)OC)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)14-17-12-20(23)22(28)21(13-17)29-3/h12-13,16,18-19,27-28H,4-11,14-15H2,1-3H3
• InChIKey: AWPVZIKVMVDDLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454062
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7812476
• LogD (pH = 7.4): -0.015045438
• Log P: 1.0321208
• 摩尔折射率: 119.3461 cm^3
• 极化性: 46.702545 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: 2.42
• LOG S: -0.77
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5