1-phenyl-N-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]methyl}methanesulfonamide

• ChemBase编号: 462315
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O4S/c25-21(20-18-10-4-5-11-19(18)28-23-20)24-12-6-9-17(14-24)13-22-29(26,27)15-16-7-2-1-3-8-16/h1-3,7-8,17,22H,4-6,9-15H2
• InChIKey: IEONZPWLBLGMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• IUPAC传统名: 1-phenyl-N-{[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-yl]methyl}methanesulfonamide
• 别名: 1-phenyl-N-{[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.141862
• LogD (pH = 7.4): 2.1416276
• Log P: 2.1418648
• 摩尔折射率: 111.3957 cm^3
• 极化性: 42.750706 Å^3
• 极化表面积: 92.51 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: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -5.21
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5