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

• ChemBase编号: 467500
• 分子式: C16H26N6S
• 平均质量: 334.48284
• 单一同位素质量: 334.19396586
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C16H26N6S/c1-12(16-18-8-9-23-16)21(2)11-15-20-19-14(22(15)3)10-13-4-6-17-7-5-13/h8-9,12-13,17H,4-7,10-11H2,1-3H3
• InChIKey: ZMKVHLIAXZCNLP-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})[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: methyl({[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]methyl})[1-(1,3-thiazol-2-yl)ethyl]amine
• 别名: N-methyl-N-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7738366
• LogD (pH = 7.4): -2.2032154
• Log P: 0.5730041
• 摩尔折射率: 95.0847 cm^3
• 极化性: 36.059696 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: -0.25
• LOG S: -1.73
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6