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

• ChemBase编号: 497801
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H32N4O2/c1-19-7-3-4-11-24(19)28-15-13-27(14-16-28)23-10-6-12-29(18-23)25(31)21-8-5-9-22(17-21)26-20(2)30/h3-5,7-9,11,17,23H,6,10,12-16,18H2,1-2H3,(H,26,30)
• InChIKey: QYZQLELOBXQGOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.98813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1944245
• LogD (pH = 7.4): 2.8553796
• Log P: 3.244819
• 摩尔折射率: 126.6129 cm^3
• 极化性: 47.181892 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.65
• LOG S: -5.38
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4