1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one

• ChemBase编号: 448125
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H29N3O3/c1-21-11-13-22(14-12-21)20(25)17-5-8-19(24)23(15-17)10-9-16-3-6-18(26-2)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3
• InChIKey: IOZKZEZYJJUQSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylpiperazine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63500273
• LogD (pH = 7.4): 0.68277097
• Log P: 0.81027955
• 摩尔折射率: 101.338 cm^3
• 极化性: 39.27423 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5