3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase编号: 649088
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(Cl)ccc2)CCC1)c1cnccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C17H17ClN2O3S/c18-15-6-1-4-13(10-15)17(21)14-5-3-9-20(12-14)24(22,23)16-7-2-8-19-11-16/h1-2,4,6-8,10-11,14H,3,5,9,12H2
• InChIKey: FAZRYGOKWASRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-chlorobenzoyl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC传统名: 3-[3-(3-chlorobenzoyl)piperidin-1-ylsulfonyl]pyridine
• 别名: (3-chlorophenyl)[1-(3-pyridinylsulfonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.089874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.396243
• LogD (pH = 7.4): 2.3962579
• Log P: 2.396258
• 摩尔折射率: 92.7022 cm^3
• 极化性: 36.579624 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 2.96
• LOG S: -3.17
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 3