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

• ChemBase编号: 411365
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cccc(c1)O)CN(C)C
• InChI: InChI=1S/C19H29N5O/c1-4-24-18(14-22(2)3)20-21-19(24)16-8-10-23(11-9-16)13-15-6-5-7-17(25)12-15/h5-7,12,16,25H,4,8-11,13-14H2,1-3H3
• InChIKey: VTYFAUJVSRGJTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1738105
• LogD (pH = 7.4): 0.61375886
• Log P: 1.3117638
• 摩尔折射率: 103.5045 cm^3
• 极化性: 38.87906 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -1.35
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6