5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 662405
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3c(C)cccc3)CC2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N3O2/c1-20-7-5-6-10-23(20)26-15-17-27(18-16-26)25(30)22-11-12-24(29)28(19-22)14-13-21-8-3-2-4-9-21/h2-10,22H,11-19H2,1H3
• InChIKey: VQJOZJNCTAVWMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)piperidin-2-one
• 别名: 5-{[4-(2-methylphenyl)-1-piperazinyl]carbonyl}-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3667593
• LogD (pH = 7.4): 3.3724198
• Log P: 3.3724923
• 摩尔折射率: 120.4145 cm^3
• 极化性: 45.888554 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.06
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5