methyl (2R,4S)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate

• ChemBase编号: 849469
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@@H](C(=O)OC)C[C@H](CC1)O)Cc1cc(c(cc1C)C)Cn1ncnc1
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](O)CCN1Cc1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-6-14(2)16(10-23-12-20-11-21-23)7-15(13)9-22-5-4-17(24)8-18(22)19(25)26-3/h6-7,11-12,17-18,24H,4-5,8-10H2,1-3H3/t17-,18+/m0/s1
• InChIKey: FGJUEQJTLLXQJP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4S)-1-{[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• IUPAC传统名: methyl (2R,4S)-1-{[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylate
• 别名: methyl (2R*,4S*)-1-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-4-hydroxypiperidine-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): 0.4653934
• LogD (pH = 7.4): 1.5024552
• Log P: 1.5611922
• 摩尔折射率: 111.6965 cm^3
• 极化性: 38.062435 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.92
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6