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

• ChemBase编号: 712030
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2CN(CCC2)CCO)CCN(c2ncccc2)CC1
• Canonical SMILES: OCCN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H30N4O2/c24-15-14-21-9-3-4-17(16-21)6-7-19(25)23-12-10-22(11-13-23)18-5-1-2-8-20-18/h1-2,5,8,17,24H,3-4,6-7,9-16H2
• InChIKey: BHFVHFBUVOQVIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9867997
• LogD (pH = 7.4): -0.53337544
• Log P: 1.0397364
• 摩尔折射率: 100.0822 cm^3
• 极化性: 38.249832 Å^3
• 极化表面积: 59.91 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.56
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6