1-(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)piperidin-2-one

• ChemBase编号: 347111
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CN1CCCCC1=O
• InChI: InChI=1S/C19H27N3O2/c1-16-6-2-3-7-17(16)14-20-10-12-21(13-11-20)19(24)15-22-9-5-4-8-18(22)23/h2-3,6-7H,4-5,8-15H2,1H3
• InChIKey: WNFGEXZYMCVOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC传统名: 1-(2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)piperidin-2-one
• 别名: 1-{2-[4-(2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.453688
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5062684
• LogD (pH = 7.4): 1.0382334
• Log P: 1.2920424
• 摩尔折射率: 95.1597 cm^3
• 极化性: 36.67385 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4