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

• ChemBase编号: 750097
• 分子式: C20H31N3O5S
• 平均质量: 425.54224
• 单一同位素质量: 425.19844211
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCC(C(=O)OC)CC1)CC1OCCC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C20H31N3O5S/c1-27-19(24)16-6-8-22(9-7-16)12-17-11-21-20(29(25,26)14-15-4-5-15)23(17)13-18-3-2-10-28-18/h11,15-16,18H,2-10,12-14H2,1H3
• InChIKey: BXWLGWHMMOIXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 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): 0.9412891
• LogD (pH = 7.4): 1.0334573
• Log P: 1.0347685
• 摩尔折射率: 109.0713 cm^3
• 极化性: 43.39411 Å^3
• 极化表面积: 90.73 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: 8
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.47
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 8