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

• ChemBase编号: 514018
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)Cc2ccncc2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)C
• InChI: InChI=1S/C16H23N5O2S/c1-19(2)24(22,23)21-10-5-15(6-11-21)16-18-9-12-20(16)13-14-3-7-17-8-4-14/h3-4,7-9,12,15H,5-6,10-11,13H2,1-2H3
• InChIKey: OMJXHMAZNIGANV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-sulfonamide
• 别名: N,N-dimethyl-4-[1-(4-pyridinylmethyl)-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): -1.0214937
• LogD (pH = 7.4): -0.12511183
• Log P: -0.091826014
• 摩尔折射率: 92.9725 cm^3
• 极化性: 36.61446 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: -1.01
• LOG S: -0.9
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3