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

• ChemBase编号: 496632
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCN1CC(O)CCC1)c1ccc(cc1)C
• Canonical SMILES: OC1CCCN(C1)CCNCc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H32N4O/c1-19-8-10-23(11-9-19)29-17-22(25(27-29)21-6-3-5-20(2)15-21)16-26-12-14-28-13-4-7-24(30)18-28/h3,5-6,8-11,15,17,24,26,30H,4,7,12-14,16,18H2,1-2H3
• InChIKey: XCHNHACIKYPMIO-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-3-ol
• IUPAC传统名: 1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• 别名: 1-[2-({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886425
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5180415
• LogD (pH = 7.4): 2.6044543
• Log P: 4.471439
• 摩尔折射率: 124.0369 cm^3
• 极化性: 49.662243 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 2
• Log P: 4.74
• LOG S: -4.65
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7