({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 519522
• 分子式: C22H33FN4O2S
• 平均质量: 436.5864232
• 单一同位素质量: 436.23082554
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCN1CCCCC1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)CCN1CCCCC1
• InChI: InChI=1S/C22H33FN4O2S/c1-18(2)30(28,29)22-24-15-20(27(22)16-19-9-5-6-10-21(19)23)17-25(3)13-14-26-11-7-4-8-12-26/h5-6,9-10,15,18H,4,7-8,11-14,16-17H2,1-3H3
• InChIKey: UUGUOJGCMWJFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[2-(piperidin-1-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0242487
• LogD (pH = 7.4): 2.7499342
• Log P: 3.2783554
• 摩尔折射率: 119.7981 cm^3
• 极化性: 46.736526 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8