(3S,4S)-4-(4-fluorophenyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 337169
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-24-12-18-20-8-13(9-21-18)10-22-7-6-16(17(23)11-22)14-2-4-15(19)5-3-14/h2-5,8-9,16-17,23H,6-7,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: FPLWMQYGINAQLM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.476245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3699685
• LogD (pH = 7.4): 1.2956747
• Log P: 1.6859914
• 摩尔折射率: 90.6293 cm^3
• 极化性: 34.560085 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.41
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5