(2R,6S)-1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylpiperidine

• ChemBase编号: 743715
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: c1(n(c(CN2[C@H](CCC[C@H]2C)C)cn1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C21H31N3O2S/c1-4-27(25,26)21-22-15-20(16-24-17(2)9-8-10-18(24)3)23(21)14-13-19-11-6-5-7-12-19/h5-7,11-12,15,17-18H,4,8-10,13-14,16H2,1-3H3/t17-,18+
• InChIKey: KVFHFAKPOSHWJZ-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-{[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylpiperidine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.008184
• LogD (pH = 7.4): 3.650834
• Log P: 3.6700559
• 摩尔折射率: 110.8194 cm^3
• 极化性: 43.62689 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -2.72
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6