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

• ChemBase编号: 783268
• 分子式: C16H29N5
• 平均质量: 291.43496
• 单一同位素质量: 291.24229595
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H29N5/c1-3-20-11-7-8-14(12-20)16-18-17-15(19(16)2)13-21-9-5-4-6-10-21/h14H,3-13H2,1-2H3
• InChIKey: AQKCXVJFOCYYDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.335056
• LogD (pH = 7.4): -0.31803417
• Log P: 1.1053355
• 摩尔折射率: 88.899 cm^3
• 极化性: 33.479206 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4