1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 430079
• 分子式: C20H25FN2O4
• 平均质量: 376.4219032
• 单一同位素质量: 376.17983551
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCc1occc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCc1ccco1)F
• InChI: InChI=1S/C20H25FN2O4/c1-26-17-5-6-18(21)15(12-17)13-23-10-3-8-20(25,19(23)24)14-22-9-7-16-4-2-11-27-16/h2,4-6,11-12,22,25H,3,7-10,13-14H2,1H3
• InChIKey: VPCFQDKWAVHQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-({[2-(furan-2-yl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-({[2-(2-furyl)ethyl]amino}methyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4580845
• LogD (pH = 7.4): 0.12704664
• Log P: 1.4833074
• 摩尔折射率: 99.098 cm^3
• 极化性: 38.136185 Å^3
• 极化表面积: 74.94 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: 1.5
• LOG S: -3.23
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 8