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

• ChemBase编号: 650557
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1(c(nnc1C1CCN(C(=O)C)CC1)CN1CCCCC1)C
• Canonical SMILES: CC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H27N5O/c1-13(22)21-10-6-14(7-11-21)16-18-17-15(19(16)2)12-20-8-4-3-5-9-20/h14H,3-12H2,1-2H3
• InChIKey: XLRZKDLHUMUIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[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): -1.5921357
• LogD (pH = 7.4): -0.29929897
• Log P: -0.18048556
• 摩尔折射率: 88.5756 cm^3
• 极化性: 33.24579 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: 0.89
• LOG S: -2.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3