3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 568638
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C22H26FN3O3/c1-29-20-6-5-18(13-19(20)23)22(28)26-11-8-16(9-12-26)4-7-21(27)25-15-17-3-2-10-24-14-17/h2-3,5-6,10,13-14,16H,4,7-9,11-12,15H2,1H3,(H,25,27)
• InChIKey: RXYXDEOXEAZEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.090385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8135444
• LogD (pH = 7.4): 1.8850701
• Log P: 1.8860838
• 摩尔折射率: 108.342 cm^3
• 极化性: 41.1144 Å^3
• 极化表面积: 71.53 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: 1.28
• LOG S: -4.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6