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

• ChemBase编号: 794484
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1[nH]cc(c1)C
• InChI: InChI=1S/C19H24N2O2/c1-14-5-3-7-17(9-14)23-13-16-6-4-8-21(12-16)19(22)18-10-15(2)11-20-18/h3,5,7,9-11,16,20H,4,6,8,12-13H2,1-2H3
• InChIKey: BWBBVFBDOPTMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.740648
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.452335
• LogD (pH = 7.4): 3.452335
• Log P: 3.452335
• 摩尔折射率: 92.3519 cm^3
• 极化性: 34.992073 Å^3
• 极化表面积: 45.33 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: 1
• Log P: 2.05
• LOG S: -3.23
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4