1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[methyl(2-phenylethyl)amino]piperidin-1-yl}phenyl)ethan-1-one

• ChemBase编号: 380963
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)N(CCc3ccccc3)C)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)Cc1ccc(cc1)N1CCC(CC1)N(CCc1ccccc1)C
• InChI: InChI=1S/C27H37N3O2/c1-28(16-11-22-5-3-2-4-6-22)24-12-17-29(18-13-24)25-9-7-23(8-10-25)21-27(32)30-19-14-26(31)15-20-30/h2-10,24,26,31H,11-21H2,1H3
• InChIKey: DUPHDJZXPIUGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[methyl(2-phenylethyl)amino]piperidin-1-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-2-(4-{4-[methyl(2-phenylethyl)amino]piperidin-1-yl}phenyl)ethanone
• 别名: 1-[(4-{4-[methyl(2-phenylethyl)amino]-1-piperidinyl}phenyl)acetyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7276813
• LogD (pH = 7.4): 0.3365472
• Log P: 2.7174475
• 摩尔折射率: 131.9528 cm^3
• 极化性: 50.518177 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.91
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7