(3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol

• ChemBase编号: 738190
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC)c2
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C16H22N4O2/c1-4-12-10-20(8-7-16(12,2)22)15(21)11-5-6-14-13(9-11)17-18-19(14)3/h5-6,9,12,22H,4,7-8,10H2,1-3H3/t12-,16+/m0/s1
• InChIKey: VOEVNUKELKETAS-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-(1-methyl-1,2,3-benzotriazole-5-carbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2454782
• LogD (pH = 7.4): 1.2454791
• Log P: 1.2454791
• 摩尔折射率: 95.5258 cm^3
• 极化性: 32.98819 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.11
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2