1-[1-(4-methyl-1H-pyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 861935
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-14-12-17(20-13-14)18(23)21-10-8-19(9-11-21,15(2)22)16-6-4-3-5-7-16/h3-7,12-13,20H,8-11H2,1-2H3
• InChIKey: MZTNLXLYBYMAIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(4-methyl-1H-pyrrole-2-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.741015
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8770993
• LogD (pH = 7.4): 2.8770993
• Log P: 2.8770993
• 摩尔折射率: 91.1363 cm^3
• 极化性: 34.461815 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3