1-(4-methyl-1H-pyrrole-2-carbonyl)-4-(3-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 639422
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)N2CCC(C(=O)O)(Oc3cc(ccc3)C)CC2)[nH]cc(c1)C
• Canonical SMILES: Cc1cccc(c1)OC1(CCN(CC1)C(=O)c1[nH]cc(c1)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4/c1-13-4-3-5-15(10-13)25-19(18(23)24)6-8-21(9-7-19)17(22)16-11-14(2)12-20-16/h3-5,10-12,20H,6-9H2,1-2H3,(H,23,24)
• InChIKey: SDRANAVXVNAHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6831899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8412565
• LogD (pH = 7.4): -0.6558621
• Log P: 2.656308
• 摩尔折射率: 93.7571 cm^3
• 极化性: 35.5311 Å^3
• 极化表面积: 82.63 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.7
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4