({5-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 498785
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(Cl)cnc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cncc(c1)Cl)CN(C)C
• InChI: InChI=1S/C18H25ClN6O/c1-4-25-16(12-23(2)3)21-22-17(25)13-5-7-24(8-6-13)18(26)14-9-15(19)11-20-10-14/h9-11,13H,4-8,12H2,1-3H3
• InChIKey: HJTSXLZCUJOTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-chloropyridin-3-yl)carbonyl]piperidin-4-yl}-4-ethyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4681673
• LogD (pH = 7.4): 0.5156896
• Log P: 0.5665029
• 摩尔折射率: 104.5006 cm^3
• 极化性: 38.842136 Å^3
• 极化表面积: 67.15 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: 0.75
• LOG S: -2.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5