3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 658453
• 分子式: C20H29FN2O3
• 平均质量: 364.4542632
• 单一同位素质量: 364.21622102
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNC1CCCCC1)F
• InChI: InChI=1S/C20H29FN2O3/c1-26-17-8-9-18(21)15(12-17)13-23-11-5-10-20(25,19(23)24)14-22-16-6-3-2-4-7-16/h8-9,12,16,22,25H,2-7,10-11,13-14H2,1H3
• InChIKey: WHXNNFKEXBADFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(cyclohexylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-[(cyclohexylamino)methyl]-1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.463224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.759291
• LogD (pH = 7.4): 0.1779077
• Log P: 2.4378984
• 摩尔折射率: 98.2433 cm^3
• 极化性: 38.356785 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.36
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5