1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 745851
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)(N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H29N3O2/c1-19-8-5-6-12-22(19)26-16-14-25(15-17-26)21-11-7-13-27(18-21)24(29)23(28)20-9-3-2-4-10-20/h2-6,8-10,12,21H,7,11,13-18H2,1H3
• InChIKey: XGHFIGMRUSMIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.511995
• LogD (pH = 7.4): 3.7615256
• Log P: 3.8667672
• 摩尔折射率: 116.6914 cm^3
• 极化性: 44.414486 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: 2.87
• LOG S: -4.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4