3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 555988
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H30FN3O2/c1-27(2)21-12-10-19(11-13-21)24(30)28-15-5-6-18(17-28)9-14-23(29)26-16-20-7-3-4-8-22(20)25/h3-4,7-8,10-13,18H,5-6,9,14-17H2,1-2H3,(H,26,29)
• InChIKey: IVAZJZJFEGHFKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[4-(dimethylamino)benzoyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.841979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.443436
• LogD (pH = 7.4): 3.4473746
• Log P: 3.4474251
• 摩尔折射率: 118.3873 cm^3
• 极化性: 44.282692 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6