3-{[(1-ethylcyclopropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 770422
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1(CC1)CC)O
• Canonical SMILES: CCC1(NCC2(O)CCCN(C2=O)Cc2cc(OC)ccc2F)CC1
• InChI: InChI=1S/C19H27FN2O3/c1-3-18(8-9-18)21-13-19(24)7-4-10-22(17(19)23)12-14-11-15(25-2)5-6-16(14)20/h5-6,11,21,24H,3-4,7-10,12-13H2,1-2H3
• InChIKey: PLYRUHLJWUFRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-ethylcyclopropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1-ethylcyclopropyl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(1-ethylcyclopropyl)amino]methyl}-1-(2-fluoro-5-methoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.453795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2145582
• LogD (pH = 7.4): 0.07957409
• Log P: 1.9072914
• 摩尔折射率: 93.6025 cm^3
• 极化性: 36.521866 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.25
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7