N-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 561969
• 分子式: C20H36N4O3S
• 平均质量: 412.58984
• 单一同位素质量: 412.25081203
• SMILES: c1(n(c(cn1)CN(C1CC(NC(C1)(C)C)(C)C)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1cnc(n1CC1CCCO1)S(=O)(=O)C
• InChI: InChI=1S/C20H36N4O3S/c1-19(2)10-15(11-20(3,4)22-19)23(5)13-16-12-21-18(28(6,25)26)24(16)14-17-8-7-9-27-17/h12,15,17,22H,7-11,13-14H2,1-6H3
• InChIKey: ZYFURVOUYHPDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N,2,2,6,6-pentamethyl-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.561507
• LogD (pH = 7.4): -1.87963
• Log P: 0.9210589
• 摩尔折射率: 112.3317 cm^3
• 极化性: 44.819782 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5