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

• ChemBase编号: 766704
• 分子式: C17H23ClN6O
• 平均质量: 362.85712
• 单一同位素质量: 362.16218707
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(Cl)cnc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cncc(c1)Cl)C
• InChI: InChI=1S/C17H23ClN6O/c1-22(2)11-15-20-21-16(23(15)3)12-4-6-24(7-5-12)17(25)13-8-14(18)10-19-9-13/h8-10,12H,4-7,11H2,1-3H3
• InChIKey: HXPHRTZEFGUDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[1-(5-chloropyridine-3-carbonyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: 1-(5-{1-[(5-chloropyridin-3-yl)carbonyl]piperidin-4-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): -0.8292753
• LogD (pH = 7.4): 0.1583547
• Log P: 0.209695
• 摩尔折射率: 99.752 cm^3
• 极化性: 37.008488 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: 0.21
• LOG S: -3.33
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4