4-[3-(1-methylpiperidin-2-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 529882
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-13-6-5-9-19(22)10-11-20(25)24-16-15-23(21(26)17-24)14-12-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: LLCATDMJRDTWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methylpiperidin-2-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[3-(1-methylpiperidin-2-yl)propanoyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[3-(1-methyl-2-piperidinyl)propanoyl]-1-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.461014
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6512163
• LogD (pH = 7.4): -0.28673208
• Log P: 1.7043717
• 摩尔折射率: 104.0537 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.69
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6