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

• ChemBase编号: 412108
• 分子式: C21H33N3O5S
• 平均质量: 439.56882
• 单一同位素质量: 439.21409217
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(C(=O)OCC)CC1)CC1OCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H33N3O5S/c1-2-28-20(25)17-7-9-23(10-8-17)13-18-12-22-21(30(26,27)15-16-5-6-16)24(18)14-19-4-3-11-29-19/h12,16-17,19H,2-11,13-15H2,1H3
• InChIKey: QDFWKIVRXRJBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2980971
• LogD (pH = 7.4): 1.3902652
• Log P: 1.3915765
• 摩尔折射率: 113.8199 cm^3
• 极化性: 45.22603 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.05
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8