1-(4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 517565
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N3O2/c1-19-6-3-4-8-24(19)27-16-14-26(15-17-27)23-7-5-13-28(18-23)25(30)22-11-9-21(10-12-22)20(2)29/h3-4,6,8-12,23H,5,7,13-18H2,1-2H3
• InChIKey: DETJZQXMLAOUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[4-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.864873
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2014022
• LogD (pH = 7.4): 3.4575539
• Log P: 3.564756
• 摩尔折射率: 122.1527 cm^3
• 极化性: 46.041504 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: 2.88
• LOG S: -4.41
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4