4-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 646111
• 分子式: C22H27F3N2O3
• 平均质量: 424.4565896
• 单一同位素质量: 424.19737739
• SMILES: C1(C(=O)N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(CO)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N2O3/c1-2-8-27-14-17(12-19(27)29)20(30)26-9-6-21(15-28,7-10-26)13-16-4-3-5-18(11-16)22(23,24)25/h2-5,11,17,28H,1,6-10,12-15H2
• InChIKey: WKNBYBPFYVQYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-({4-(hydroxymethyl)-4-[3-(trifluoromethyl)benzyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.00726
• LogD (pH = 7.4): 2.0072603
• Log P: 2.0072603
• 摩尔折射率: 107.6289 cm^3
• 极化性: 40.300865 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 3.18
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6