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

• ChemBase编号: 847290
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(c(cc2)C)O)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1ccc(c(c1)O)C)CN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-25-18(13-23(3)4)21-22-19(25)15-8-10-24(11-9-15)20(27)16-7-6-14(2)17(26)12-16/h6-7,12,15,26H,5,8-11,13H2,1-4H3
• InChIKey: QSADBGBDVJMMES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.198725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35534015
• LogD (pH = 7.4): 1.332387
• Log P: 1.3899868
• 摩尔折射率: 108.8748 cm^3
• 极化性: 40.194942 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: 0.98
• LOG S: -2.17
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5