3-{1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 755531
• 分子式: C19H20N4O4S
• 平均质量: 400.4515
• 单一同位素质量: 400.12052614
• SMILES: S(=O)(=O)(c1c2nn(nc2ccc1)C)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cn1nc2c(n1)c(ccc2)S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N4O4S/c1-22-20-16-8-3-9-17(18(16)21-22)28(26,27)23-10-4-7-15(12-23)13-5-2-6-14(11-13)19(24)25/h2-3,5-6,8-9,11,15H,4,7,10,12H2,1H3,(H,24,25)
• InChIKey: BKLIBOYYTWLRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-[1-(2-methyl-1,2,3-benzotriazol-4-ylsulfonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-methyl-2H-1,2,3-benzotriazol-4-yl)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409446
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0764774
• LogD (pH = 7.4): -0.5884249
• Log P: 2.546692
• 摩尔折射率: 115.5123 cm^3
• 极化性: 41.233643 Å^3
• 极化表面积: 105.39 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.67
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 3