butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase编号: 786224
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)OCCCC)CCC1)C
• Canonical SMILES: CCCCOC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-4-13-26-19(25)24-12-8-9-16(14-24)18-21-20-17(22(18)2)15-23-10-6-5-7-11-23/h16H,3-15H2,1-2H3
• InChIKey: CNDYNCGNKPHDRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC传统名: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• 别名: butyl 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50811434
• LogD (pH = 7.4): 1.8000875
• Log P: 1.918612
• 摩尔折射率: 103.9188 cm^3
• 极化性: 39.46796 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 2.63
• LOG S: -3.09
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7