1-(4-methyl-1H-pyrrole-2-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 551056
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-13-11-15(19-12-13)16(21)20-9-7-18(8-10-20,17(22)23)24-14-5-3-2-4-6-14/h2-6,11-12,19H,7-10H2,1H3,(H,22,23)
• InChIKey: RYLJVOHTNKQHEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6036463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2510397
• LogD (pH = 7.4): -1.1988795
• Log P: 2.1428866
• 摩尔折射率: 88.7159 cm^3
• 极化性: 33.771328 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: 0.71
• LOG S: -2.2
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 4