methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 361825
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(c(n(nc1C)C)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N5/c1-15-6-7-19(22-12-15)20(8-10-21-11-9-20)14-24(4)13-18-16(2)23-25(5)17(18)3/h6-7,12,21H,8-11,13-14H2,1-5H3
• InChIKey: WXRKURFBOWXUNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.251706
• LogD (pH = 7.4): -1.7997563
• Log P: 1.9711971
• 摩尔折射率: 115.2251 cm^3
• 极化性: 39.868378 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.81
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5