N,N-dimethyl-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-sulfonamide

• ChemBase编号: 751230
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)N(C)C
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C17H26N2O4S/c1-13(2)23-16-9-5-7-14(11-16)17(20)15-8-6-10-19(12-15)24(21,22)18(3)4/h5,7,9,11,13,15H,6,8,10,12H2,1-4H3
• InChIKey: WOLQKSRUUMRHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-sulfonamide
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-N,N-dimethylpiperidine-1-sulfonamide
• 别名: 3-(3-isopropoxybenzoyl)-N,N-dimethyl-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 16.080147
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5023679
• LogD (pH = 7.4): 1.5023692
• Log P: 1.5023692
• 摩尔折射率: 94.104 cm^3
• 极化性: 37.43993 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.18
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3