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

• ChemBase编号: 467958
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C24H33N5O3/c1-18(2)21-16-20(26-32-21)24(31)29-11-5-6-19(17-29)8-9-23(30)28-14-12-27(13-15-28)22-7-3-4-10-25-22/h3-4,7,10,16,18-19H,5-6,8-9,11-15,17H2,1-2H3
• InChIKey: QBCBRBWLHLFTMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7813209
• LogD (pH = 7.4): 2.6064231
• Log P: 2.6483595
• 摩尔折射率: 123.9469 cm^3
• 极化性: 46.31605 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 0
• Log P: 0.5
• LOG S: -5.27
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5