1-[4-(pyridin-2-yl)piperazin-1-yl]-3-[1-(quinolin-2-yl)piperidin-3-yl]propan-1-one

• ChemBase编号: 554031
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: n1c(N2CC(CCC(=O)N3CCN(c4ncccc4)CC3)CCC2)ccc2c1cccc2
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H31N5O/c32-26(30-18-16-29(17-19-30)24-9-3-4-14-27-24)13-10-21-6-5-15-31(20-21)25-12-11-22-7-1-2-8-23(22)28-25/h1-4,7-9,11-12,14,21H,5-6,10,13,15-20H2
• InChIKey: ULTUYGKTZCMTBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0558498
• LogD (pH = 7.4): 4.3210397
• Log P: 4.3730707
• 摩尔折射率: 128.5232 cm^3
• 极化性: 49.78537 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -6.69
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5