1-(4-methyl-1H-pyrrole-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 518899
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H26N2O/c1-15-12-19(21-13-15)20(23)22-11-5-7-17(14-22)9-10-18-8-4-3-6-16(18)2/h3-4,6,8,12-13,17,21H,5,7,9-11,14H2,1-2H3
• InChIKey: FJNGXNWJRGATDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 1
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.02
• 极化表面积: 36.1 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.740759
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.5362463
• LogD (pH = 7.4): 4.5362463
• Log P: 4.5362463
• 摩尔折射率: 95.5591 cm^3
• 极化性: 36.092552 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4