5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 627077
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(CCc3ccc(cc3)OC)CCC1)c2
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C21H24N4O2/c1-27-18-9-6-15(7-10-18)4-5-16-3-2-12-25(14-16)21(26)17-8-11-19-20(13-17)23-24-22-19/h6-11,13,16H,2-5,12,14H2,1H3,(H,22,23,24)
• InChIKey: PRHVVYUNNPTSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.207127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6790516
• LogD (pH = 7.4): 3.618612
• Log P: 3.6798835
• 摩尔折射率: 105.3037 cm^3
• 极化性: 40.802387 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.89
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4