1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 401045
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H28N2O2/c1-26-22(20-10-6-3-7-11-20)12-13-23(26)25(29)27-16-14-21(15-17-27)24(28)18-19-8-4-2-5-9-19/h2-13,21,24,28H,14-18H2,1H3
• InChIKey: WBWGKMAYMWCROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9135876
• LogD (pH = 7.4): 3.9135878
• Log P: 3.9135878
• 摩尔折射率: 117.0566 cm^3
• 极化性: 45.915337 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.33
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5