ethyl 5-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 393173
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)(CO)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-4-29-22(28)19-16(2)20(24-17(19)3)21(27)25-12-10-23(15-26,11-13-25)14-18-8-6-5-7-9-18/h5-9,24,26H,4,10-15H2,1-3H3
• InChIKey: CIQKRIRBGBSQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[4-benzyl-4-(hydroxymethyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[4-benzyl-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.09457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.079424
• LogD (pH = 7.4): 3.0793478
• Log P: 3.0794249
• 摩尔折射率: 114.1673 cm^3
• 极化性: 42.976707 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.96
• LOG S: -5.99
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5