3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 689459
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1nc2c(n1CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C)cccc2
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1nnc2c1cccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-15-13-22(11-9-19(15,3)25)18(24)8-10-23-17-7-5-4-6-16(17)20-21-23/h4-7,14-15,25H,8-13H2,1-3H3/t15-,19+/m0/s1
• InChIKey: AMTRBUMLDJHNKN-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0344758
• LogD (pH = 7.4): 2.0344799
• Log P: 2.03448
• 摩尔折射率: 108.2032 cm^3
• 极化性: 38.807392 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5