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

• ChemBase编号: 331872
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)ON=C(C1)C(C)C
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)18-14-19(27-23-18)21(26)24-12-10-16(11-13-24)8-9-20(25)22-17-6-4-3-5-7-17/h3-7,15-16,19H,8-14H2,1-2H3,(H,22,25)
• InChIKey: BSINYRWKVQQHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.176036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1310291
• LogD (pH = 7.4): 3.1463175
• Log P: 3.146516
• 摩尔折射率: 105.1213 cm^3
• 极化性: 40.324623 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.19
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 5