N-[(4-fluorophenyl)methyl]-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase编号: 383614
• 分子式: C22H30FN3O3
• 平均质量: 403.4903032
• 单一同位素质量: 403.22712006
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H30FN3O3/c1-15(2)19-13-20(29-25-19)22(28)26-11-9-16(10-12-26)5-8-21(27)24-14-17-3-6-18(23)7-4-17/h3-4,6-7,15-16,20H,5,8-14H2,1-2H3,(H,24,27)
• InChIKey: CPOZUEDNCBEILG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.6804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9806356
• LogD (pH = 7.4): 2.9959242
• Log P: 2.9961226
• 摩尔折射率: 108.3919 cm^3
• 极化性: 41.862415 Å^3
• 极化表面积: 71.0 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: 3.51
• LOG S: -4.21
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6