4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1-phenylpiperazin-2-one

• ChemBase编号: 320564
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(OCC(CN2CCCCC2)O)cc1)c1ccccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C25H33N3O3/c29-23(18-26-13-5-2-6-14-26)20-31-24-11-9-21(10-12-24)17-27-15-16-28(25(30)19-27)22-7-3-1-4-8-22/h1,3-4,7-12,23,29H,2,5-6,13-20H2
• InChIKey: XUHMEJFWDMPNHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)-1-phenylpiperazin-2-one
• 别名: 4-{4-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.078976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0096186
• LogD (pH = 7.4): 1.1560328
• Log P: 2.6004734
• 摩尔折射率: 122.6963 cm^3
• 极化性: 47.950123 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.17
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8