1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one

• ChemBase编号: 694888
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CN(C(=O)C2N(C)CCCC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C1CCCCN1C
• InChI: InChI=1S/C18H25N3O3/c1-19-10-6-5-8-15(19)18(23)20-11-12-21(17(22)13-20)14-7-3-4-9-16(14)24-2/h3-4,7,9,15H,5-6,8,10-13H2,1-2H3
• InChIKey: UWYVOSMVCNWNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-methylpiperidine-2-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(1-methyl-2-piperidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.254545
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1003999
• LogD (pH = 7.4): 0.50464755
• Log P: 0.8180398
• 摩尔折射率: 91.5476 cm^3
• 极化性: 35.586475 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3