2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 781586
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc(C(=O)N2CCC(CC2)C)ccc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1cccc(c1)C(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H31N3O2/c1-3-4-9-20-10-6-13-25(20)22(27)23-19-8-5-7-18(16-19)21(26)24-14-11-17(2)12-15-24/h5-8,10,16-17,20H,3-4,9,11-15H2,1-2H3,(H,23,27)
• InChIKey: GZYODRQBYMTGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-butyl-N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-butyl-N-{3-[(4-methylpiperidin-1-yl)carbonyl]phenyl}-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.991112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9440658
• LogD (pH = 7.4): 3.9440649
• Log P: 3.9440658
• 摩尔折射率: 111.4479 cm^3
• 极化性: 41.413723 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5