4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-N,N-dimethylpiperidine-1-sulfonamide

• ChemBase编号: 564806
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: S(=O)(=O)(N1CCC(c2n(CC3CC3)ccn2)CC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C14H24N4O2S/c1-16(2)21(19,20)18-8-5-13(6-9-18)14-15-7-10-17(14)11-12-3-4-12/h7,10,12-13H,3-6,8-9,11H2,1-2H3
• InChIKey: NTROLCJEOUXCHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4983909
• LogD (pH = 7.4): 0.15143462
• Log P: 0.18195057
• 摩尔折射率: 82.4588 cm^3
• 极化性: 32.72361 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.45
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3