N,N-dimethyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide

• ChemBase编号: 661685
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: S(=O)(=O)(N1CC(c2n(Cc3ncsc3)ccn2)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C14H21N5O2S2/c1-17(2)23(20,21)19-6-3-4-12(8-19)14-15-5-7-18(14)9-13-10-22-11-16-13/h5,7,10-12H,3-4,6,8-9H2,1-2H3
• InChIKey: RNSHXWFOJUGKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-piperidinesulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6186518
• LogD (pH = 7.4): -0.0037696732
• Log P: 0.022018543
• 摩尔折射率: 89.6616 cm^3
• 极化性: 35.34303 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: -1.25
• LOG S: -2.03
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3