3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylpropanamide

• ChemBase编号: 497563
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(CCC(=O)NC)CCC2)CC1
• Canonical SMILES: CNC(=O)CCN1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H32N4O2/c1-21-20(25)9-11-22-10-5-6-17(16-22)23-12-14-24(15-13-23)18-7-3-4-8-19(18)26-2/h3-4,7-8,17H,5-6,9-16H2,1-2H3,(H,21,25)
• InChIKey: PTJNFGPHLABJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylpropanamide
• IUPAC传统名: 3-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylpropanamide
• 别名: 3-{3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.287962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.108623
• LogD (pH = 7.4): -0.6789534
• Log P: 1.3866765
• 摩尔折射率: 105.7331 cm^3
• 极化性: 40.73124 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.61
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6