1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-2-one

• ChemBase编号: 422134
• 分子式: C18H27FN2O4
• 平均质量: 354.4163832
• 单一同位素质量: 354.19548557
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN(CCOC)C)O
• Canonical SMILES: COCCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C18H27FN2O4/c1-20(9-10-24-2)13-18(23)7-4-8-21(17(18)22)12-14-11-15(25-3)5-6-16(14)19/h5-6,11,23H,4,7-10,12-13H2,1-3H3
• InChIKey: UFCSWXRZOKDPJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.055633
• LogD (pH = 7.4): -0.35247478
• Log P: 0.9747003
• 摩尔折射率: 93.5673 cm^3
• 极化性: 36.130447 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.08
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8