1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

• ChemBase编号: 334264
• 分子式: C20H33N3O4S
• 平均质量: 411.55872
• 单一同位素质量: 411.21917755
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)COC)CC1OCCC1
• Canonical SMILES: COCC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H33N3O4S/c1-26-14-16-6-8-22(9-7-16)12-18-11-21-20(28(24,25)15-17-4-5-17)23(18)13-19-3-2-10-27-19/h11,16-17,19H,2-10,12-15H2,1H3
• InChIKey: RNMGEOVFNLLHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8519302
• LogD (pH = 7.4): 1.229798
• Log P: 1.2375506
• 摩尔折射率: 109.2138 cm^3
• 极化性: 43.28234 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.31
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8