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

• ChemBase编号: 839478
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)COC)CCC1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C16H27N5O2/c1-19-14(11-20-7-3-4-8-20)17-18-16(19)13-6-5-9-21(10-13)15(22)12-23-2/h13H,3-12H2,1-2H3
• InChIKey: OIDJBMSUGYLDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(methoxyacetyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 19.830547
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.172469
• LogD (pH = 7.4): -0.79478043
• Log P: -0.6432683
• 摩尔折射率: 90.274 cm^3
• 极化性: 33.958466 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.04
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5