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

• ChemBase编号: 314888
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)c2cc(N(C)C)ccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H30N6O/c1-23(2)14-18-21-22-19(25(18)5)16-9-7-11-26(13-16)20(27)15-8-6-10-17(12-15)24(3)4/h6,8,10,12,16H,7,9,11,13-14H2,1-5H3
• InChIKey: UFHCKWHYNALIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.0359944
• Log P: 1.0872741
• 摩尔折射率: 111.3787 cm^3
• 极化性: 40.800472 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04232243

Provided by Chembridge

• Log P: 0.59
• LOG S: -2.4
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0