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

• ChemBase编号: 581280
• 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)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H24ClFN2O3/c20-15-12-14(4-5-16(15)21)22-18(24)6-3-13-7-9-23(10-8-13)19(25)17-2-1-11-26-17/h4-5,12-13,17H,1-3,6-11H2,(H,22,24)
• InChIKey: MIHPKOATLRQASK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.134458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7480254
• LogD (pH = 7.4): 2.7480252
• Log P: 2.7480254
• 摩尔折射率: 98.8555 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: 3.09
• LOG S: -4.42
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5