(3S,4S)-4-(4-fluorophenyl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol

• ChemBase编号: 678817
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(c(nccc1)OC)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COc1ncccc1CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN2O2/c1-23-18-14(3-2-9-20-18)11-21-10-8-16(17(22)12-21)13-4-6-15(19)7-5-13/h2-7,9,16-17,22H,8,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: ONFHFRQQPDJCLZ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(2-methoxypyridin-3-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• 极化性: 33.586597 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.476245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3481293
• LogD (pH = 7.4): 2.0596213
• Log P: 2.5506976
• 摩尔折射率: 87.507 cm^3

Provided by Chembridge

• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.01