1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 331466
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCC(CC1)C)F
• InChI: InChI=1S/C20H29FN2O3/c1-15-6-10-22(11-7-15)14-20(25)8-3-9-23(19(20)24)13-16-12-17(26-2)4-5-18(16)21/h4-5,12,15,25H,3,6-11,13-14H2,1-2H3
• InChIKey: UUDJGOJNIFSNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-[(4-methyl-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2360871
• LogD (pH = 7.4): 0.016788468
• Log P: 2.159061
• 摩尔折射率: 99.2144 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4