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

• ChemBase编号: 684457
• 分子式: C23H30N6
• 平均质量: 390.5245
• 单一同位素质量: 390.25319499
• SMILES: c1(n(c(nn1)CC1CCNCC1)c1ccccc1)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C23H30N6/c1-18(21-10-6-7-13-25-21)28(2)17-23-27-26-22(16-19-11-14-24-15-12-19)29(23)20-8-4-3-5-9-20/h3-10,13,18-19,24H,11-12,14-17H2,1-2H3
• InChIKey: QPKNRPGZQQIMNH-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})[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})[1-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[4-phenyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1747512
• LogD (pH = 7.4): -0.41732237
• Log P: 2.3628027
• 摩尔折射率: 127.9671 cm^3
• 极化性: 45.920822 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: 1.57
• LOG S: -1.08
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7