3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 542570
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: c1(c(cc(cc1)OC)F)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C19H29FN2O3/c1-24-12-9-21-19(23)6-3-15-7-10-22(11-8-15)14-16-4-5-17(25-2)13-18(16)20/h4-5,13,15H,3,6-12,14H2,1-2H3,(H,21,23)
• InChIKey: ADHUXHLSHXVRNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(2-fluoro-4-methoxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.418978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.543596
• LogD (pH = 7.4): 1.2256681
• Log P: 1.975712
• 摩尔折射率: 96.6007 cm^3
• 极化性: 37.312325 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.53
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7