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

• ChemBase编号: 562677
• 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(CCCO)C)O
• Canonical SMILES: OCCCN(CC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F)C
• InChI: InChI=1S/C18H27FN2O4/c1-20(8-4-10-22)13-18(24)7-3-9-21(17(18)23)12-14-11-15(25-2)5-6-16(14)19/h5-6,11,22,24H,3-4,7-10,12-13H2,1-2H3
• InChIKey: MOJDAZDBRUHABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8130739
• LogD (pH = 7.4): -1.223187
• Log P: 0.3915335
• 摩尔折射率: 93.6815 cm^3
• 极化性: 36.060707 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.26
• LOG S: -3.32
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 8