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

• ChemBase编号: 419188
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-4-23-15(2)13-19(16(23)3)21(25)22-12-8-11-18(14-22)20(24)17-9-6-5-7-10-17/h5-7,9-10,13,18H,4,8,11-12,14H2,1-3H3
• InChIKey: VLXNFCYQDBWAMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperidine
• IUPAC传统名: 3-benzoyl-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidine
• 别名: {1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.390102
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.313986
• LogD (pH = 7.4): 3.313986
• Log P: 3.313986
• 摩尔折射率: 101.6783 cm^3
• 极化性: 37.967884 Å^3
• 极化表面积: 42.31 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: 2.81
• LOG S: -4.07
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4