1-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(3-hydroxyphenyl)ethan-1-one

• ChemBase编号: 628440
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Cc2cc(O)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)13-17-20-21-19(23(17)3)15-7-5-9-24(12-15)18(26)11-14-6-4-8-16(25)10-14/h4,6,8,10,15,25H,5,7,9,11-13H2,1-3H3
• InChIKey: YEJKPWQIDAIROK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.438559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38185477
• LogD (pH = 7.4): 0.6007245
• Log P: 0.65583026
• 摩尔折射率: 102.9824 cm^3
• 极化性: 38.64489 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: 0.65
• LOG S: -1.78
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5