3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 680761
• 分子式: C24H37N5O3
• 平均质量: 443.58228
• 单一同位素质量: 443.28964007
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C24H37N5O3/c30-23(27-17-15-26(16-18-27)22-7-1-2-11-25-22)9-8-21-6-5-12-28(20-21)24(31)10-14-29-13-3-4-19-32-29/h1-2,7,11,21H,3-6,8-10,12-20H2
• InChIKey: IKTPBNOYNCEKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1,2-oxazinan-2-yl)-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)propan-1-one
• 别名: 2-[3-oxo-3-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)propyl]-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23644492
• LogD (pH = 7.4): 1.0621624
• Log P: 1.1041064
• 摩尔折射率: 124.6827 cm^3
• 极化性: 48.021748 Å^3
• 极化表面积: 69.22 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: 0
• Log P: 0.44
• LOG S: -2.55
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7