4-{[(3R,5S)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-1-yl]methyl}phenol

• ChemBase编号: 438282
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C25H29F3N2O3/c26-25(27,28)21-4-3-5-23(13-21)33-17-19-12-20(24(32)30-10-1-2-11-30)16-29(15-19)14-18-6-8-22(31)9-7-18/h3-9,13,19-20,31H,1-2,10-12,14-17H2/t19-,20+/m0/s1
• InChIKey: XBWHFKRSTUULHN-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,5S)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[(3R,5S)-3-(pyrrolidine-1-carbonyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-1-yl]methyl}phenol
• 别名: 4-[((3R,5S)-3-(1-pyrrolidinylcarbonyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.567847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0252904
• LogD (pH = 7.4): 2.719213
• Log P: 3.7580783
• 摩尔折射率: 120.5012 cm^3
• 极化性: 45.580566 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.76
• LOG S: -4.9
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6