2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 712622
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)CN2CC(O)CCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)CN1CCCC(C1)O
• InChI: InChI=1S/C19H27N3O4/c1-26-17-7-3-2-6-16(17)19(25)22-11-9-21(10-12-22)18(24)14-20-8-4-5-15(23)13-20/h2-3,6-7,15,23H,4-5,8-14H2,1H3
• InChIKey: NFXWNAAPTAJQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(2-methoxybenzoyl)-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): -2.1214921
• LogD (pH = 7.4): -0.4906634
• Log P: -0.14545809
• 摩尔折射率: 98.6468 cm^3
• 极化性: 37.864605 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.13
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 4