N-cyclopropyl-1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 695492
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H32FN3O3/c25-19-3-1-17(2-4-19)22(29)7-8-23(30)28-15-11-21(12-16-28)27-13-9-18(10-14-27)24(31)26-20-5-6-20/h1-4,18,20-21H,5-16H2,(H,26,31)
• InChIKey: UVDBGPUCNQDRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.962685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.802499
• LogD (pH = 7.4): -0.06264081
• Log P: 1.1210823
• 摩尔折射率: 116.9492 cm^3
• 极化性: 44.969917 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.55
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7