3-ethoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 793266
• 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)CCOCC)CCC1)C
• Canonical SMILES: CCOCCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H33N5O2/c1-3-26-13-9-18(25)24-12-7-8-16(14-24)19-21-20-17(22(19)2)15-23-10-5-4-6-11-23/h16H,3-15H2,1-2H3
• InChIKey: MQTRKQYYUFONJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-ethoxypropanoyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.11

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0153781
• LogD (pH = 7.4): 0.27659607
• Log P: 0.39512104
• 摩尔折射率: 104.323 cm^3
• 极化性: 39.46796 Å^3
• 极化表面积: 63.49 Å^2