1-[4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 413767
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(c2c(C)cccc2)CC1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H31N3O/c1-17-7-3-4-9-19(17)22-13-15-23(16-14-22)20(24)11-10-18-8-5-6-12-21(18)2/h3-4,7,9,18H,5-6,8,10-16H2,1-2H3
• InChIKey: VPMVEXRKQBTVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)piperazin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 1-(2-methylphenyl)-4-[3-(1-methylpiperidin-2-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3652906
• LogD (pH = 7.4): 1.0048542
• Log P: 2.9960306
• 摩尔折射率: 100.5447 cm^3
• 极化性: 38.46035 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.91
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4