{4-[(3-methoxyphenyl)methyl]-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 613727
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC(Cc3cc(OC)ccc3)(CC1)CO)c2
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1ccc2c(c1)nnn2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H26N4O3/c1-25-20-7-6-17(13-19(20)23-24-25)21(28)26-10-8-22(15-27,9-11-26)14-16-4-3-5-18(12-16)29-2/h3-7,12-13,27H,8-11,14-15H2,1-2H3
• InChIKey: BOJIAVBHAGKAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(3-methoxyphenyl)methyl]-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(3-methoxyphenyl)methyl]-1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl}methanol
• 别名: {4-(3-methoxybenzyl)-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.094913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3003123
• LogD (pH = 7.4): 2.3003132
• Log P: 2.3003132
• 摩尔折射率: 122.2455 cm^3
• 极化性: 43.18087 Å^3
• 极化表面积: 80.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.43
• 极化表面积: 80.48 Å^2