3-[(3R,4S)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 617990
• 分子式: C16H23ClF3N3O
• 平均质量: 365.8215296
• 单一同位素质量: 365.14817471
• SMILES: c1(c(N2C[C@H]([C@H](CC2)N(C)C)CCCO)ncc(c1)Cl)C(F)(F)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)c1ncc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C16H23ClF3N3O/c1-22(2)14-5-6-23(10-11(14)4-3-7-24)15-13(16(18,19)20)8-12(17)9-21-15/h8-9,11,14,24H,3-7,10H2,1-2H3/t11-,14+/m1/s1
• InChIKey: VZZMIWLHOCLJPJ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[5-chloro-3-(trifluoromethyl)pyridin-2-yl]-4-(dimethylamino)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): -0.5683293
• LogD (pH = 7.4): 0.31815714
• Log P: 2.8985562
• 摩尔折射率: 90.4199 cm^3
• 极化性: 33.422348 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: 3.59
• LOG S: -3.92
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6