N-cyclopropyl-3-{1-[3-(4-fluorophenyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 477289
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O2/c25-21-9-7-18(8-10-21)19-4-1-5-20(15-19)24(29)27-14-2-3-17(16-27)6-13-23(28)26-22-11-12-22/h1,4-5,7-10,15,17,22H,2-3,6,11-14,16H2,(H,26,28)
• InChIKey: FIAJHOWTIOEIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(4-fluorophenyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(4-fluorophenyl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(4'-fluoro-3-biphenylyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.61664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7276976
• LogD (pH = 7.4): 3.727698
• Log P: 3.727698
• 摩尔折射率: 111.6935 cm^3
• 极化性: 43.757996 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -6.15
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6