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

• ChemBase编号: 346507
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C22H37N3O3/c1-17(2)24-9-6-19(7-10-24)25-12-11-23(16-20(25)8-13-26)15-18-14-21(28-3)4-5-22(18)27/h4-5,14,17,19-20,26-27H,6-13,15-16H2,1-3H3
• InChIKey: JNYRKTGLJJWHPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097225
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.547667
• LogD (pH = 7.4): -1.506234
• Log P: 0.56202435
• 摩尔折射率: 114.5413 cm^3
• 极化性: 44.812386 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: 2.01
• LOG S: -0.62
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 5