methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]piperidine-2-carboxylate

• ChemBase编号: 332320
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: n1nc2c(n1C)ccc(CN1[C@@H](C(=O)OC)C[C@H](CC1)O)c2
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C15H20N4O3/c1-18-13-4-3-10(7-12(13)16-17-18)9-19-6-5-11(20)8-14(19)15(21)22-2/h3-4,7,11,14,20H,5-6,8-9H2,1-2H3/t11-,14+/m0/s1
• InChIKey: IFZJCHYUNAGFNH-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]piperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-4-hydroxy-1-[(1-methyl-1,2,3-benzotriazol-5-yl)methyl]piperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-4-hydroxy-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)methyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.147899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18867555
• LogD (pH = 7.4): 0.49828097
• Log P: 0.52024823
• 摩尔折射率: 92.1401 cm^3
• 极化性: 32.44687 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.38
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4