1,3-dimethyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one

• ChemBase编号: 361636
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C1(=O)C(N(Cc2cc(OCc3ncccc3)ccc2)CCN1C)C
• Canonical SMILES: CN1CCN(C(C1=O)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-15-19(23)21(2)10-11-22(15)13-16-6-5-8-18(12-16)24-14-17-7-3-4-9-20-17/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: NJXCAYFBQRUTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1,3-dimethyl-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperazin-2-one
• 别名: 1,3-dimethyl-4-[3-(pyridin-2-ylmethoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9411902
• LogD (pH = 7.4): 1.8231975
• Log P: 1.860876
• 摩尔折射率: 93.2225 cm^3
• 极化性: 36.431145 Å^3
• 极化表面积: 45.67 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: 1.41
• LOG S: -1.48
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5