2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 611873
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)C)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C21H25N5O/c1-15-9-10-17(12-16(15)2)22-18-6-5-11-25(13-18)21(27)14-26-23-19-7-3-4-8-20(19)24-26/h3-4,7-10,12,18,22H,5-6,11,13-14H2,1-2H3
• InChIKey: NYGKQYQZNGZMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2182183
• LogD (pH = 7.4): 3.3695648
• Log P: 3.3718822
• 摩尔折射率: 118.8728 cm^3
• 极化性: 41.408222 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.12
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4