1-(1H-1,2,3-benzotriazole-5-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine

• ChemBase编号: 570642
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(Nc3cc(c(cc3)C)C)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N5O/c1-13-5-7-16(10-14(13)2)21-17-4-3-9-25(12-17)20(26)15-6-8-18-19(11-15)23-24-22-18/h5-8,10-11,17,21H,3-4,9,12H2,1-2H3,(H,22,23,24)
• InChIKey: HEKMDVITNGFLPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• IUPAC传统名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-N-(3,4-dimethylphenyl)piperidin-3-amine
• 别名: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N-(3,4-dimethylphenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 8.20692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2158022
• LogD (pH = 7.4): 3.3026211
• Log P: 3.366181
• 摩尔折射率: 104.5063 cm^3
• 极化性: 39.350178 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.06
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3