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

• ChemBase编号: 737502
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• 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/C20H30FN3O3/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/h5-6,13,22,26H,2-4,7-12,14-15H2,1H3
• InChIKey: GZAXPQSRBNQKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0591605
• LogD (pH = 7.4): -0.7051983
• Log P: 1.0630698
• 摩尔折射率: 102.7892 cm^3
• 极化性: 39.886086 Å^3
• 极化表面积: 65.04 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: 1.17
• LOG S: -2.97
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8