N-[(4-fluorophenyl)methyl]-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 738882
• 分子式: C20H27FN2O3
• 平均质量: 362.4383832
• 单一同位素质量: 362.20057095
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)C1OCCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H27FN2O3/c21-17-6-3-16(4-7-17)14-22-19(24)8-5-15-9-11-23(12-10-15)20(25)18-2-1-13-26-18/h3-4,6-7,15,18H,1-2,5,8-14H2,(H,22,24)
• InChIKey: XWNRVKVDAMECIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.776341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8508853
• LogD (pH = 7.4): 1.8508853
• Log P: 1.8508853
• 摩尔折射率: 97.1049 cm^3
• 极化性: 37.45192 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6