methyl({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl})(quinolin-5-ylmethyl)amine

• ChemBase编号: 404243
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nnc(n1C)CC1CCNCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H28N6/c1-26(14-17-5-3-7-19-18(17)6-4-10-23-19)15-21-25-24-20(27(21)2)13-16-8-11-22-12-9-16/h3-7,10,16,22H,8-9,11-15H2,1-2H3
• InChIKey: DXRDVTWROKIBMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1764398
• LogD (pH = 7.4): -1.4541678
• Log P: 1.4299353
• 摩尔折射率: 109.9767 cm^3
• 极化性: 43.08475 Å^3
• 极化表面积: 58.87 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.5
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6