diphenyl[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 770073
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(c1c[nH]cc1)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C(c1c[nH]cc1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H24N2O2/c26-22(18-11-14-24-17-18)25-15-12-21(13-16-25)23(27,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-11,14,17,21,24,27H,12-13,15-16H2
• InChIKey: JJLWWSKQEVTFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diphenyl[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]methanol
• IUPAC传统名: diphenyl[1-(1H-pyrrole-3-carbonyl)piperidin-4-yl]methanol
• 别名: diphenyl[1-(1H-pyrrol-3-ylcarbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.205164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4235451
• LogD (pH = 7.4): 3.4235444
• Log P: 3.4235451
• 摩尔折射率: 107.2169 cm^3
• 极化性: 40.999153 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4