[(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol

• ChemBase编号: 338257
• 分子式: C17H26F3N3O2
• 平均质量: 361.4024496
• 单一同位素质量: 361.19771175
• SMILES: N1(c2c(C(F)(F)F)cccn2)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)c1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C17H26F3N3O2/c1-22(6-7-25-2)9-13-8-14(12-24)11-23(10-13)16-15(17(18,19)20)4-3-5-21-16/h3-5,13-14,24H,6-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: LERRAFFEAQCSMG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8207517
• LogD (pH = 7.4): -0.11672251
• Log P: 1.7877623
• 摩尔折射率: 92.1322 cm^3
• 极化性: 34.03485 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8