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

• ChemBase编号: 466305
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(C(=O)CCC2CCN(Cc3ccc(cc3)O)CC2)CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-24-9-6-22(7-10-24)20-26-14-12-21(13-15-26)8-11-25(30)28-18-16-27(17-19-28)23-4-2-1-3-5-23/h1-7,9-10,21,29H,8,11-20H2
• InChIKey: XOJAHHNAJVBGMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6237955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49851573
• LogD (pH = 7.4): 2.0982575
• Log P: 3.2756493
• 摩尔折射率: 122.3038 cm^3
• 极化性: 46.892605 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.34
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6