1-(3-chlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 841418
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(C(=O)CN(Cc2c(c(c(cn2)C)OC)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-13-10-21-17(14(2)19(13)25-3)11-22-7-8-23(18(24)12-22)16-6-4-5-15(20)9-16/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: OBACCVICJVLYDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.890281
• LogD (pH = 7.4): 2.7974045
• Log P: 2.8564847
• 摩尔折射率: 98.7808 cm^3
• 极化性: 38.140533 Å^3
• 极化表面积: 45.67 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: 3.05
• LOG S: -4.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4