1-(4-phenylpiperazin-1-yl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propan-1-one

• ChemBase编号: 443640
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: C1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)c3ccccc3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)N1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O3/c1-19(2)22-18-23(32-26-22)25(31)29-12-10-20(11-13-29)8-9-24(30)28-16-14-27(15-17-28)21-6-4-3-5-7-21/h3-7,19-20,23H,8-18H2,1-2H3
• InChIKey: IPADAGNHYOTHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazin-1-yl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propan-1-one
• IUPAC传统名: 3-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 15.383253
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0717297
• LogD (pH = 7.4): 3.0906188
• Log P: 3.0908635
• 摩尔折射率: 125.0082 cm^3
• 极化性: 48.114708 Å^3
• 极化表面积: 65.45 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: 0
• Log P: 2.54
• LOG S: -3.64
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5