1-{3,5-dimethyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 469158
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-13-5-7-17(8-6-13)26-18-9-11-23(12-10-18)21(25)19-14(2)20(16(4)24)22-15(19)3/h5-8,18,22H,9-12H2,1-4H3
• InChIKey: VNWWBSHOLHJKGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(4-methylphenoxy)piperidine-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(4-methylphenoxy)-1-piperidinyl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.471064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7073863
• LogD (pH = 7.4): 2.7073832
• Log P: 2.7073863
• 摩尔折射率: 103.1852 cm^3
• 极化性: 38.655853 Å^3
• 极化表面积: 62.4 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 4