[(3S,5R)-5-[(dimethylamino)methyl]-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 770907
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O2/c1-24(2)11-15-8-16(14-26)13-25(12-15)21(27)18-6-7-20(23-10-18)17-4-3-5-19(22)9-17/h3-7,9-10,15-16,26H,8,11-14H2,1-2H3/t15-,16+/m1/s1
• InChIKey: CEHCIFHHVFCCNH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(dimethylamino)methyl]-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl]methanol
• 别名: ((3S*,5R*)-5-[(dimethylamino)methyl]-1-{[6-(3-fluorophenyl)pyridin-3-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6569622
• LogD (pH = 7.4): -0.3677391
• Log P: 1.728158
• 摩尔折射率: 104.2253 cm^3
• 极化性: 40.852337 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.14
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5