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

• ChemBase编号: 750413
• 分子式: C19H24ClFN2O3
• 平均质量: 382.8568632
• 单一同位素质量: 382.14594854
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C1COCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C19H24ClFN2O3/c20-16-11-15(2-3-17(16)21)22-18(24)4-1-13-5-8-23(9-6-13)19(25)14-7-10-26-12-14/h2-3,11,13-14H,1,4-10,12H2,(H,22,24)
• InChIKey: YOEYVWNQEUYTNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4367375
• LogD (pH = 7.4): 2.4367375
• Log P: 2.4367378
• 摩尔折射率: 99.1115 cm^3
• 极化性: 37.559128 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5