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

• ChemBase编号: 316295
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)C)CCC1)C
• Canonical SMILES: CC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c1-13(22)21-10-6-7-14(11-21)16-18-17-15(19(16)2)12-20-8-4-3-5-9-20/h14H,3-12H2,1-2H3
• InChIKey: VKAPXMGUENTHGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-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): -1.4350772
• LogD (pH = 7.4): -0.1431031
• Log P: -0.024578098
• 摩尔折射率: 88.4216 cm^3
• 极化性: 33.24571 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3