N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 498977
• 分子式: C24H31N5
• 平均质量: 389.53644
• 单一同位素质量: 389.25794602
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1c[nH]nc1c1ccc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C24H31N5/c1-18-4-5-21(14-19(18)2)24-22(15-26-27-24)17-29(16-20-6-10-25-11-7-20)23-8-12-28(3)13-9-23/h4-7,10-11,14-15,23H,8-9,12-13,16-17H2,1-3H3,(H,26,27)
• InChIKey: DDIJMDXOXHYUKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.50803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87562597
• LogD (pH = 7.4): 1.7336769
• Log P: 3.812352
• 摩尔折射率: 121.0415 cm^3
• 极化性: 47.444168 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.41
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6