3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 581115
• 分子式: C22H27FN2O4
• 平均质量: 402.4591832
• 单一同位素质量: 402.19548557
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C22H27FN2O4/c1-15-5-8-18(29-15)13-24-21(26)10-6-16-4-3-11-25(14-16)22(27)17-7-9-20(28-2)19(23)12-17/h5,7-9,12,16H,3-4,6,10-11,13-14H2,1-2H3,(H,24,26)
• InChIKey: FUVNVTCMPIFZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(3-fluoro-4-methoxybenzoyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.349799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4415176
• LogD (pH = 7.4): 2.4415176
• Log P: 2.441518
• 摩尔折射率: 107.9625 cm^3
• 极化性: 40.67451 Å^3
• 极化表面积: 71.78 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: 2.46
• LOG S: -4.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6