1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 611733
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)N3CCCC3)cc2)c([nH]cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1cc[nH]c1C)N1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-16-20(8-11-23-16)22(27)25-14-9-19(10-15-25)28-18-6-4-17(5-7-18)21(26)24-12-2-3-13-24/h4-8,11,19,23H,2-3,9-10,12-15H2,1H3
• InChIKey: WAHMLANHMFXZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(2-methyl-1H-pyrrole-3-carbonyl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-4-[4-(pyrrolidin-1-ylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 15.022084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9066845
• LogD (pH = 7.4): 1.9066848
• Log P: 1.9066848
• 摩尔折射率: 109.2353 cm^3
• 极化性: 40.86343 Å^3
• 极化表面积: 65.64 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: 0.88
• LOG S: -2.73
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4