1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 358347
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-16-20(17(2)24-21(16)18(3)27)22(28)25-13-7-11-23(14-25,15-26)12-10-19-8-5-4-6-9-19/h4-6,8-9,24,26H,7,10-15H2,1-3H3
• InChIKey: VUZLEZBVMOIUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.469138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8772633
• LogD (pH = 7.4): 2.8772604
• Log P: 2.8772635
• 摩尔折射率: 112.2432 cm^3
• 极化性: 42.281334 Å^3
• 极化表面积: 73.4 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: 2
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6