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

• ChemBase编号: 712562
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2ncc(cc2)Cl)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H23ClN6O/c1-22(2)11-15-20-21-16(23(15)3)12-5-4-8-24(10-12)17(25)14-7-6-13(18)9-19-14/h6-7,9,12H,4-5,8,10-11H2,1-3H3
• InChIKey: GCRANVFCQXAKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloropyridine-2-carbonyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chloropyridine-2-carbonyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-chloropyridin-2-yl)carbonyl]piperidin-3-yl}-4-methyl-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): -0.2862007
• LogD (pH = 7.4): 0.7002658
• Log P: 0.7514528
• 摩尔折射率: 99.226 cm^3
• 极化性: 37.01377 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4