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

• ChemBase编号: 413368
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2CN(CCCO)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: OCCCN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H32N4O2/c25-16-4-11-22-10-3-5-18(17-22)7-8-20(26)24-14-12-23(13-15-24)19-6-1-2-9-21-19/h1-2,6,9,18,25H,3-5,7-8,10-17H2
• InChIKey: VNAXGJZZBPZWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-hydroxypropyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(3-hydroxypropyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 3-{3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.065379
• LogD (pH = 7.4): -0.7646953
• Log P: 1.0996962
• 摩尔折射率: 104.9476 cm^3
• 极化性: 40.09022 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.38
• LOG S: -2.15
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7