3-[(4-ethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 392848
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)CC)O
• Canonical SMILES: CCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H31FN2O3/c1-3-16-7-11-23(12-8-16)15-21(26)9-4-10-24(20(21)25)14-17-13-18(27-2)5-6-19(17)22/h5-6,13,16,26H,3-4,7-12,14-15H2,1-2H3
• InChIKey: QXSIRQXJKXHYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-ethylpiperidin-1-yl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(4-ethylpiperidin-1-yl)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.797972
• LogD (pH = 7.4): 0.4323621
• Log P: 2.6036296
• 摩尔折射率: 103.8154 cm^3
• 极化性: 40.192657 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6