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

• ChemBase编号: 615195
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1n(ccc1)C)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cccn1C
• InChI: InChI=1S/C19H24N2O3/c1-20-11-4-6-18(20)19(22)21-12-3-5-15(13-21)14-24-17-9-7-16(23-2)8-10-17/h4,6-11,15H,3,5,12-14H2,1-2H3
• InChIKey: GCNIZDSZECHPSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4914968
• LogD (pH = 7.4): 2.491497
• Log P: 2.491497
• 摩尔折射率: 93.6294 cm^3
• 极化性: 35.74326 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.93
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5