2-hydroxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 541213
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)C(O)(C)C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)C(O)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-20(2,25)19(24)23-10-6-7-16(15-23)21-11-13-22(14-12-21)17-8-4-5-9-18(17)26-3/h4-5,8-9,16,25H,6-7,10-15H2,1-3H3
• InChIKey: YFOZVXTYQOBZFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-hydroxy-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-2-methyl-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 13.304977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07325994
• LogD (pH = 7.4): 1.4382795
• Log P: 1.6661235
• 摩尔折射率: 103.4108 cm^3
• 极化性: 39.826416 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.2
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4