[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol

• ChemBase编号: 817306
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(C(c3ncccc3)O)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C18H19N5O2/c24-17(15-3-1-2-8-19-15)12-6-9-23(10-7-12)18(25)13-4-5-14-16(11-13)21-22-20-14/h1-5,8,11-12,17,24H,6-7,9-10H2,(H,20,21,22)
• InChIKey: LOVNQUAUAHCZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• IUPAC传统名: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](pyridin-2-yl)methanol
• 别名: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl](pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.207342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1279681
• LogD (pH = 7.4): 1.1162457
• Log P: 1.1781638
• 摩尔折射率: 93.151 cm^3
• 极化性: 36.23587 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -1.68
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3