1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one

• ChemBase编号: 761218
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCN1C(=O)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCN1CCCCC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C25H30N4O/c1-19-9-11-23(12-10-19)29-18-22(25(27-29)21-7-5-6-20(2)16-21)17-26-13-15-28-14-4-3-8-24(28)30/h5-7,9-12,16,18,26H,3-4,8,13-15,17H2,1-2H3
• InChIKey: VOHUNXHZMPYUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-2-one
• 别名: 1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6189747
• LogD (pH = 7.4): 3.170932
• Log P: 4.594442
• 摩尔折射率: 122.3009 cm^3
• 极化性: 48.700653 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7