1-(2-methoxyphenyl)-4-[1-oxo-1-(piperidin-1-yl)propan-2-yl]piperazin-2-one

• ChemBase编号: 384062
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN(C(C(=O)N2CCCCC2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(C(=O)N1CCCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-15(19(24)20-10-6-3-7-11-20)21-12-13-22(18(23)14-21)16-8-4-5-9-17(16)25-2/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3
• InChIKey: DSVPVFNJIIEIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-oxo-1-(piperidin-1-yl)propan-2-yl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-oxo-1-(piperidin-1-yl)propan-2-yl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[1-methyl-2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.474895
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1027321
• LogD (pH = 7.4): 1.1738611
• Log P: 1.1748477
• 摩尔折射率: 96.2962 cm^3
• 极化性: 37.42499 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.75
• LOG S: -4.07
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4