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

• ChemBase编号: 491281
• 分子式: C22H36N4O3S
• 平均质量: 436.61124
• 单一同位素质量: 436.25081203
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)C1CCCC1)CC1OCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCO1)CN1CCN(CC1)C1CCCC1)CC1CC1
• InChI: InChI=1S/C22H36N4O3S/c27-30(28,17-18-7-8-18)22-23-14-20(26(22)16-21-6-3-13-29-21)15-24-9-11-25(12-10-24)19-4-1-2-5-19/h14,18-19,21H,1-13,15-17H2
• InChIKey: JICQUGCCPQFXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.06377534
• LogD (pH = 7.4): 1.6849085
• Log P: 2.0175853
• 摩尔折射率: 118.3836 cm^3
• 极化性: 47.049377 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.53
• LOG S: -1.0
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8