N-(1H-1,2,3-benzotriazol-5-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

• ChemBase编号: 429438
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC(CC1)C(CCc1ccccc1)O)Nc1cc2nn[nH]c2cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1ccc2c(c1)nn[nH]2)CCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-20(9-6-15-4-2-1-3-5-15)16-10-12-26(13-11-16)21(28)22-17-7-8-18-19(14-17)24-25-23-18/h1-5,7-8,14,16,20,27H,6,9-13H2,(H,22,28)(H,23,24,25)
• InChIKey: KNZHHERKCGATIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1H-1,2,3-benzotriazol-5-yl)-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide
• 别名: N-1H-1,2,3-benzotriazol-5-yl-4-(1-hydroxy-3-phenylpropyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.606419
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9485934
• LogD (pH = 7.4): 2.923395
• Log P: 2.9489295
• 摩尔折射率: 109.5723 cm^3
• 极化性: 42.08229 Å^3
• 极化表面积: 94.14 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: 3
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5