2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methylphenol

• ChemBase编号: 371321
• 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)c2c(c(ccc2)C)O)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-7-5-9-15(17(13)25)19(26)24-10-6-8-14(11-24)18-21-20-16(23(18)4)12-22(2)3/h5,7,9,14,25H,6,8,10-12H2,1-4H3
• InChIKey: WSVDIJHSRCADGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methylphenol
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-6-methylphenol
• 别名: 2-[(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.555142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8012123
• LogD (pH = 7.4): 1.7586505
• Log P: 1.8390863
• 摩尔折射率: 103.9722 cm^3
• 极化性: 38.35874 Å^3
• 极化表面积: 74.49 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: 1
• Log P: 0.85
• LOG S: -1.95
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4