5-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-2-one

• ChemBase编号: 590014
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-20(18-7-4-3-5-8-18)10-9-19(24)23(17-20)12-6-11-22-15-13-21(2)14-16-22/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: KJCAJOCNJHGZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9562769
• LogD (pH = 7.4): 0.8016257
• Log P: 1.8911369
• 摩尔折射率: 99.6549 cm^3
• 极化性: 38.931442 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5