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

• ChemBase编号: 757161
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@@H](C(=O)OC)C[C@H](CC1)O
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H21N3O3/c1-18-13-6-4-3-5-12(13)17-15(18)10-19-8-7-11(20)9-14(19)16(21)22-2/h3-6,11,14,20H,7-10H2,1-2H3/t11-,14+/m0/s1
• InChIKey: VRIWZVMEXVJBAP-SMDDNHRTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.147894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4487928
• LogD (pH = 7.4): 0.6484089
• Log P: 0.65163654
• 摩尔折射率: 82.0582 cm^3
• 极化性: 33.31526 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -0.81
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4