(3S,4R)-3-benzyl-4-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 787947
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: N1(c2ncc(C(F)(F)F)cc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c1-18(25)9-10-24(13-16(18)11-14-5-3-2-4-6-14)17-8-7-15(12-23-17)19(20,21)22/h2-8,12,16,25H,9-11,13H2,1H3/t16-,18+/m0/s1
• InChIKey: NEEZACWKYKTXOD-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696608
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8004973
• LogD (pH = 7.4): 3.989175
• Log P: 3.9922557
• 摩尔折射率: 92.0918 cm^3
• 极化性: 33.87026 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.76
• LOG S: -5.82
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4