1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 549173
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1nccn1C
• InChI: InChI=1S/C18H23FN4O2/c1-22-10-8-21-16(22)11-20-13-18(25)7-2-9-23(17(18)24)12-14-3-5-15(19)6-4-14/h3-6,8,10,20,25H,2,7,9,11-13H2,1H3
• InChIKey: PXYVVFKIQBORPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(1-methylimidazol-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-({[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.82039785
• LogD (pH = 7.4): 0.51805365
• Log P: 0.6991447
• 摩尔折射率: 92.557 cm^3
• 极化性: 35.54127 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.99
• LOG S: -3.43
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6