methyl 2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]acetate

• ChemBase编号: 608358
• 分子式: C17H22F2N2O4
• 平均质量: 356.3643864
• 单一同位素质量: 356.15476363
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(CC(=O)OC)C)O
• Canonical SMILES: COC(=O)CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H22F2N2O4/c1-20(10-15(22)25-2)11-17(24)6-3-7-21(16(17)23)9-12-4-5-13(18)14(19)8-12/h4-5,8,24H,3,6-7,9-11H2,1-2H3
• InChIKey: ZCXPTQKRAKXMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]acetate
• IUPAC传统名: methyl 2-[({1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)(methyl)amino]acetate
• 别名: methyl N-{[1-(3,4-difluorobenzyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 12.44082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12650792
• LogD (pH = 7.4): 0.8903021
• Log P: 0.9459263
• 摩尔折射率: 87.1307 cm^3
• 极化性: 33.468388 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.14
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6