3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 697138
• 分子式: C18H27FN2O5
• 平均质量: 370.4157832
• 单一同位素质量: 370.19040019
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC(CO)(CO)C)O
• Canonical SMILES: OCC(NCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)(CO)C
• InChI: InChI=1S/C18H27FN2O5/c1-17(11-22,12-23)20-10-18(25)6-3-7-21(16(18)24)9-13-8-14(26-2)4-5-15(13)19/h4-5,8,20,22-23,25H,3,6-7,9-12H2,1-2H3
• InChIKey: SVJJGUBBOHZKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl}-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-({[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444703
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1338072
• LogD (pH = 7.4): -1.4334887
• Log P: -0.40123248
• 摩尔折射率: 94.1221 cm^3
• 极化性: 36.72553 Å^3
• 极化表面积: 102.26 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: 6
• 质子供体: 4
• Log P: 0.03
• LOG S: -3.24
• 极化表面积: 102.26 Å^2
• 可自由旋转的化学键: 8