4-(1-methyl-4-phenylpiperidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 537121
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CN(C(=O)C2(CCN(CC2)C)c2ccccc2)CC1)c1c(C)cccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C24H29N3O2/c1-19-8-6-7-11-21(19)27-17-16-26(18-22(27)28)23(29)24(12-14-25(2)15-13-24)20-9-4-3-5-10-20/h3-11H,12-18H2,1-2H3
• InChIKey: XJJJTLKROQHODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-4-phenylpiperidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-methyl-4-phenylpiperidine-4-carbonyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 1-(2-methylphenyl)-4-[(1-methyl-4-phenyl-4-piperidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300234
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.32226923
• LogD (pH = 7.4): 1.3793485
• Log P: 2.7117555
• 摩尔折射率: 115.1316 cm^3
• 极化性: 44.42111 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.54
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3