1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine

• ChemBase编号: 651961
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C21H28N2O3/c1-5-23-15(2)14-18(16(23)3)21(24)22-12-10-17(11-13-22)26-20-9-7-6-8-19(20)25-4/h6-9,14,17H,5,10-13H2,1-4H3
• InChIKey: NHZKZPFHRZGZRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4-(2-methoxyphenoxy)piperidine
• 别名: 1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8252687
• LogD (pH = 7.4): 2.825269
• Log P: 2.825269
• 摩尔折射率: 104.0807 cm^3
• 极化性: 39.270634 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: 2.89
• LOG S: -4.27
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5