3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 542984
• 分子式: C16H24F3N3O
• 平均质量: 331.3764696
• 单一同位素质量: 331.18714706
• SMILES: N1(c2nc(C(F)(F)F)ccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H24F3N3O/c1-21(2)13-8-9-22(11-12(13)5-4-10-23)15-7-3-6-14(20-15)16(17,18)19/h3,6-7,12-13,23H,4-5,8-11H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LXDDLLYYIPZVLB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.783394
• LogD (pH = 7.4): 0.100002326
• Log P: 2.680362
• 摩尔折射率: 85.2431 cm^3
• 极化性: 31.464766 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.7
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6