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

• ChemBase编号: 746069
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1nnc(n1c1ccccc1)CC1CCNCC1)Cc1ccncc1
• InChI: InChI=1S/C22H28N6/c1-27(16-19-9-13-24-14-10-19)17-22-26-25-21(15-18-7-11-23-12-8-18)28(22)20-5-3-2-4-6-20/h2-6,9-10,13-14,18,23H,7-8,11-12,15-17H2,1H3
• InChIKey: OJOWZFKNFIDTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2743073
• LogD (pH = 7.4): -1.0869119
• Log P: 1.7125666
• 摩尔折射率: 123.9954 cm^3
• 极化性: 44.074387 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -0.71
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7