1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 836916
• 分子式: C25H32N4O
• 平均质量: 404.54778
• 单一同位素质量: 404.25761166
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O/c1-28(16-14-20-7-4-3-5-8-20)23-9-6-15-29(19-23)18-22-17-26-27-25(22)21-10-12-24(30-2)13-11-21/h3-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1-2H3,(H,26,27)
• InChIKey: JVNIRXIZGJQQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.527595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8603115
• LogD (pH = 7.4): 2.2903423
• Log P: 4.591574
• 摩尔折射率: 124.1134 cm^3
• 极化性: 49.09631 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -3.4
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7