1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-({[2-(1H-pyrrol-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 639670
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCn1cccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCn1cccc1)F
• InChI: InChI=1S/C20H26FN3O3/c1-27-17-5-6-18(21)16(13-17)14-24-11-4-7-20(26,19(24)25)15-22-8-12-23-9-2-3-10-23/h2-3,5-6,9-10,13,22,26H,4,7-8,11-12,14-15H2,1H3
• InChIKey: WYJDYSOHARMWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453415
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3412193
• LogD (pH = 7.4): 0.044662464
• Log P: 1.7439089
• 摩尔折射率: 100.9736 cm^3
• 极化性: 38.947445 Å^3
• 极化表面积: 66.73 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.18
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8