{3-propyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol

• ChemBase编号: 753458
• 分子式: C17H22F3NO2
• 平均质量: 329.3572896
• 单一同位素质量: 329.16026361
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO2/c1-2-8-16(12-22)9-3-10-21(11-16)15(23)13-4-6-14(7-5-13)17(18,19)20/h4-7,22H,2-3,8-12H2,1H3
• InChIKey: LDDHKWRMBAXHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-propyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-propyl-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}methanol
• 别名: {3-propyl-1-[4-(trifluoromethyl)benzoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.070454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3507924
• LogD (pH = 7.4): 3.3507926
• Log P: 3.3507926
• 摩尔折射率: 82.8919 cm^3
• 极化性: 30.710808 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: 2.8
• LOG S: -3.99
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5