[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 592534
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(c([nH]nc1C)C)CCN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H31N5/c1-15-5-6-19(22-13-15)20(8-10-21-11-9-20)14-25(4)12-7-18-16(2)23-24-17(18)3/h5-6,13,21H,7-12,14H2,1-4H3,(H,23,24)
• InChIKey: KQMMMILRYBWIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 16.278711
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3919997
• LogD (pH = 7.4): -2.1988437
• Log P: 2.1361823
• 摩尔折射率: 104.7641 cm^3
• 极化性: 39.874237 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 1.06
• LOG S: -1.59
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6