2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one

• ChemBase编号: 716472
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(CN(C(=O)CN2CC(O)CCC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C20H31N3O3/c1-20(2)15-22(19(25)14-21-10-6-7-16(24)13-21)11-12-23(20)17-8-4-5-9-18(17)26-3/h4-5,8-9,16,24H,6-7,10-15H2,1-3H3
• InChIKey: AJIQIDSQUUZZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 1-{2-[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]-2-oxoethyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45487985
• LogD (pH = 7.4): 1.0994923
• Log P: 1.361745
• 摩尔折射率: 103.2606 cm^3
• 极化性: 39.826138 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: 1.95
• LOG S: -3.5
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 4