1-(1-methyl-1H-pyrrole-2-carbonyl)-3-(4-methylphenoxymethyl)piperidine

• ChemBase编号: 494713
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1n(ccc1)C)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N2O2/c1-15-7-9-17(10-8-15)23-14-16-5-3-12-21(13-16)19(22)18-6-4-11-20(18)2/h4,6-11,16H,3,5,12-14H2,1-2H3
• InChIKey: PRBJVTUOLDSTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1625896
• LogD (pH = 7.4): 3.1625896
• Log P: 3.1625896
• 摩尔折射率: 92.2074 cm^3
• 极化性: 34.988285 Å^3
• 极化表面积: 34.47 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: 0
• Log P: 2.05
• LOG S: -3.23
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4