1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 709273
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CN(CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C20H24FN3O2/c1-23(12-15-6-9-22-10-7-15)14-20(26)24-11-8-18(19(25)13-24)16-2-4-17(21)5-3-16/h2-7,9-10,18-19,25H,8,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: IRDOJOUIYDEDRC-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-{[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13914245
• LogD (pH = 7.4): 1.1233538
• Log P: 1.2323042
• 摩尔折射率: 98.4305 cm^3
• 极化性: 37.879192 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: 1.84
• LOG S: -2.08
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5