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

• ChemBase编号: 364849
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(N(C)C)ccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1cccc(c1)N(C)C)CN(C)C
• InChI: InChI=1S/C21H32N6O/c1-6-27-19(15-24(2)3)22-23-20(27)16-10-12-26(13-11-16)21(28)17-8-7-9-18(14-17)25(4)5/h7-9,14,16H,6,10-13,15H2,1-5H3
• InChIKey: LJTJIIZVHKTEEJ-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}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 3-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24627945
• LogD (pH = 7.4): 1.2372695
• Log P: 1.2881745
• 摩尔折射率: 116.2813 cm^3
• 极化性: 42.641006 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.93
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6