4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol

• ChemBase编号: 828097
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ccc(cc2)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(cc1)O)CN(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-24-17(13-22(2)3)20-21-18(24)14-9-11-23(12-10-14)19(26)15-5-7-16(25)8-6-15/h5-8,14,25H,4,9-13H2,1-3H3
• InChIKey: AKEXNJYJNQANKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• IUPAC传统名: 4-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• 别名: 4-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.466785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15830976
• LogD (pH = 7.4): 0.79008657
• Log P: 0.7442659
• 摩尔折射率: 103.8336 cm^3
• 极化性: 38.43099 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.5
• LOG S: -1.65
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5