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

• ChemBase编号: 667853
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1nc2c(n1CCC(=O)N1C[C@H]([C@H](c3c(ccs3)C)CC1)O)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-13-8-11-26-19(13)14-6-9-22(12-17(14)24)18(25)7-10-23-16-5-3-2-4-15(16)20-21-23/h2-5,8,11,14,17,24H,6-7,9-10,12H2,1H3/t14-,17-/m1/s1
• InChIKey: YMPPLEYVQPWAMH-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4809017
• LogD (pH = 7.4): 2.4809058
• Log P: 2.4809058
• 摩尔折射率: 111.7301 cm^3
• 极化性: 39.604847 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4