1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 693574
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CN1CCCC1=O
• InChI: InChI=1S/C22H32N4O2/c1-18-6-2-3-8-20(18)24-14-12-23(13-15-24)19-7-4-10-25(16-19)22(28)17-26-11-5-9-21(26)27/h2-3,6,8,19H,4-5,7,9-17H2,1H3
• InChIKey: SBQGJPVELUCKMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.46365
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6747518
• LogD (pH = 7.4): 1.0281066
• Log P: 1.4983299
• 摩尔折射率: 111.6749 cm^3
• 极化性: 42.614414 Å^3
• 极化表面积: 47.1 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: 1.77
• LOG S: -1.56
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4