3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase编号: 431674
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O3S/c1-12-7-9-27-18(12)14-6-8-22(10-16(14)24)17(25)11-23-19(26)13-4-2-3-5-15(13)20-21-23/h2-5,7,9,14,16,24H,6,8,10-11H2,1H3/t14-,16-/m1/s1
• InChIKey: CSVZQISWOZUUTP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC传统名: 3-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3-benzotriazin-4-one
• 别名: 3-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}-1,2,3-benzotriazin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.333471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8315952
• LogD (pH = 7.4): 2.8315952
• Log P: 2.8315952
• 摩尔折射率: 105.8344 cm^3
• 极化性: 38.167862 Å^3
• 极化表面积: 85.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.94
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3