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

• ChemBase编号: 461865
• 分子式: C21H35N3O5S
• 平均质量: 441.5847
• 单一同位素质量: 441.22974224
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(CC1)OCCOC)CC1OCCC1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H35N3O5S/c1-27-11-12-29-19-6-8-23(9-7-19)14-18-13-22-21(30(25,26)16-17-4-5-17)24(18)15-20-3-2-10-28-20/h13,17,19-20H,2-12,14-16H2,1H3
• InChIKey: URCQNEFQFSHYKF-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-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.45859584
• LogD (pH = 7.4): 0.7252531
• Log P: 0.7299744
• 摩尔折射率: 115.4393 cm^3
• 极化性: 45.83764 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.54
• LOG S: -0.88
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 10