3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 698550
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(CC(=O)N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C24H33N5O3/c1-18-21(19(2)32-26-18)16-24(31)29-11-5-6-20(17-29)8-9-23(30)28-14-12-27(13-15-28)22-7-3-4-10-25-22/h3-4,7,10,20H,5-6,8-9,11-17H2,1-2H3
• InChIKey: LAXUMXRDHMQRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-(3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 0.6194633
• LogD (pH = 7.4): 1.4446126
• Log P: 1.4865495
• 摩尔折射率: 123.9662 cm^3
• 极化性: 46.43854 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: 1.14
• LOG S: -4.37
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6