(3S,4S)-1-[(3-fluoropyridin-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 364008
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: N1(Cc2c(F)cncc2)C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccncc1F
• InChI: InChI=1S/C18H21FN2O2/c1-23-15-4-2-3-13(9-15)16-6-8-21(12-18(16)22)11-14-5-7-20-10-17(14)19/h2-5,7,9-10,16,18,22H,6,8,11-12H2,1H3/t16-,18+/m0/s1
• InChIKey: SJQOCJDDINNBGU-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1900992E-4
• LogD (pH = 7.4): 1.6221462
• Log P: 1.9562402
• 摩尔折射率: 87.1935 cm^3
• 极化性: 33.5828 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.31
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4