1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 589948
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: N1(C(=O)CCC2CN(Cc3c4nccnc4ccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H32N6O/c33-25(32-17-15-31(16-18-32)24-8-1-2-11-28-24)10-9-21-5-4-14-30(19-21)20-22-6-3-7-23-26(22)29-13-12-27-23/h1-3,6-8,11-13,21H,4-5,9-10,14-20H2
• InChIKey: TUWBFEHIEOXSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinoxalin-5-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 5-[(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)methyl]quinoxaline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2798393
• LogD (pH = 7.4): 1.1459459
• Log P: 2.780144
• 摩尔折射率: 129.7949 cm^3
• 极化性: 51.123264 Å^3
• 极化表面积: 65.46 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: 1.31
• LOG S: -4.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6