1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 398165
• 分子式: C22H32FN3O3
• 平均质量: 405.5061832
• 单一同位素质量: 405.24277012
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NC(C)C)CC2)CC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C22H32FN3O3/c1-15(2)24-21(27)16-6-10-25(11-7-16)18-8-12-26(13-9-18)22(28)17-4-5-20(29-3)19(23)14-17/h4-5,14-16,18H,6-13H2,1-3H3,(H,24,27)
• InChIKey: CCLFZBFJHMCIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-(3-fluoro-4-methoxybenzoyl)-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7552325
• LogD (pH = 7.4): -0.28523946
• Log P: 1.5463021
• 摩尔折射率: 111.3287 cm^3
• 极化性: 42.42475 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -3.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3