3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 400058
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(C(=O)CCC2CN(Cc3cc(O)ccc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H32N4O2/c29-22-7-3-5-21(17-22)19-26-12-4-6-20(18-26)9-10-24(30)28-15-13-27(14-16-28)23-8-1-2-11-25-23/h1-3,5,7-8,11,17,20,29H,4,6,9-10,12-16,18-19H2
• InChIKey: OGQHAUQVJOVCJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.486622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5978669
• LogD (pH = 7.4): 1.9716526
• Log P: 2.8799472
• 摩尔折射率: 120.3834 cm^3
• 极化性: 45.983727 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: 1.51
• LOG S: -4.31
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6