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

• ChemBase编号: 361312
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC1(CC1)CC
• Canonical SMILES: CCC1(CNCC2(O)CCCN(C2=O)Cc2cc(OC)ccc2F)CC1
• InChI: InChI=1S/C20H29FN2O3/c1-3-19(8-9-19)13-22-14-20(25)7-4-10-23(18(20)24)12-15-11-16(26-2)5-6-17(15)21/h5-6,11,22,25H,3-4,7-10,12-14H2,1-2H3
• InChIKey: GDCBWOLYORKEKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9296484
• LogD (pH = 7.4): 0.17319578
• Log P: 2.2417746
• 摩尔折射率: 98.1702 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8