N,N-diethyl-4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}aniline

• ChemBase编号: 540756
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)c2ccc(N(CC)CC)cc2)CC1
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1CCC(CC1)Cc1nncn1C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-24(5-2)18-8-6-17(7-9-18)20(26)25-12-10-16(11-13-25)14-19-22-21-15-23(19)3/h6-9,15-16H,4-5,10-14H2,1-3H3
• InChIKey: DQFBTNMWDRCIOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7904696
• LogD (pH = 7.4): 1.8186501
• Log P: 1.8190207
• 摩尔折射率: 107.7353 cm^3
• 极化性: 39.197414 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6