[3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl]methanol

• ChemBase编号: 614965
• 分子式: C23H26FNO2
• 平均质量: 367.4564432
• 单一同位素质量: 367.1947573
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cccc(c1)c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C23H26FNO2/c24-21-7-2-5-19(13-21)18-4-1-6-20(12-18)22(27)25-11-3-10-23(15-25,16-26)14-17-8-9-17/h1-2,4-7,12-13,17,26H,3,8-11,14-16H2
• InChIKey: WTIJPBQSFXKHJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)benzoyl]piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(3'-fluorobiphenyl-3-yl)carbonyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0861645
• LogD (pH = 7.4): 4.0861645
• Log P: 4.086165
• 摩尔折射率: 105.0172 cm^3
• 极化性: 41.332867 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5