{3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 587903
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: n1c([nH]cc1)CN1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ncc[nH]1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O/c18-15-4-2-14(3-5-15)10-17(13-22)6-1-9-21(12-17)11-16-19-7-8-20-16/h2-5,7-8,22H,1,6,9-13H2,(H,19,20)
• InChIKey: LJGJQMSEEVLNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(4-fluorophenyl)methyl]-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(4-fluorobenzyl)-1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 12.616916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37740347
• LogD (pH = 7.4): 1.7052233
• Log P: 1.9029822
• 摩尔折射率: 84.5813 cm^3
• 极化性: 32.463436 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.12
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5