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

• ChemBase编号: 753462
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1nnc(n1C)CC1CCNCC1)CCc1ccccn1
• InChI: InChI=1S/C18H28N6/c1-23(12-8-16-5-3-4-9-20-16)14-18-22-21-17(24(18)2)13-15-6-10-19-11-7-15/h3-5,9,15,19H,6-8,10-14H2,1-2H3
• InChIKey: APUHDLVOLJNNRT-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})[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})[2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.169553
• LogD (pH = 7.4): -2.495757
• Log P: 0.37309283
• 摩尔折射率: 98.0757 cm^3
• 极化性: 37.30379 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: -0.3
• LOG S: -0.34
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7