{1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol

• ChemBase编号: 353742
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C23H28FN3O/c24-19-8-9-20-21(15-19)26-22(25-20)16-27-13-11-23(17-28,12-14-27)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,28H,4,7,10-14,16-17H2,(H,25,26)
• InChIKey: RLEMFDULTAYUDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-4-(3-phenylpropyl)piperidin-4-yl}methanol
• 别名: [1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-(3-phenylpropyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 11.080307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.311063
• LogD (pH = 7.4): 3.8150573
• Log P: 4.0409403
• 摩尔折射率: 109.893 cm^3
• 极化性: 43.654396 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -4.67
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7