[(5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine

• ChemBase编号: 844013
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2cc(c(cc2)OC)C)CCC1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C20H31N5O/c1-15-11-16(8-9-18(15)26-5)12-25-10-6-7-17(13-25)20-22-21-19(24(20)4)14-23(2)3/h8-9,11,17H,6-7,10,12-14H2,1-5H3
• InChIKey: NOWFVPDIPGFWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl}-4-methyl-1,2,4-triazol-3-yl)methyl]dimethylamine
• 别名: ({5-[1-(4-methoxy-3-methylbenzyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1602373
• LogD (pH = 7.4): 0.53451955
• Log P: 1.9783847
• 摩尔折射率: 108.1254 cm^3
• 极化性: 40.7173 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.13
• LOG S: -2.62
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6