N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide

• ChemBase编号: 329400
• 分子式: C15H27N3O3S2
• 平均质量: 361.52318
• 单一同位素质量: 361.14938374
• SMILES: S(=O)(=O)(N(C(c1nc(sc1C)C)C)C)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)S(=O)(=O)N(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H27N3O3S2/c1-11(15-12(2)22-13(3)16-15)17(4)23(19,20)18-8-6-14(7-9-18)10-21-5/h11,14H,6-10H2,1-5H3
• InChIKey: MMWXMCRFGWNHIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(methoxymethyl)-N-methylpiperidine-1-sulfonamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-4-(methoxymethyl)-N-methyl-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1244684
• LogD (pH = 7.4): 1.127575
• Log P: 1.1276147
• 摩尔折射率: 93.0116 cm^3
• 极化性: 36.898956 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4