3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

• ChemBase编号: 529409
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCC2N(CCC2)CC)[nH]c(cc1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc([nH]1)CC
• InChI: InChI=1S/C22H36N4O2/c1-3-18-8-9-20(24-18)22(28)26-14-11-17(12-15-26)7-10-21(27)23-16-19-6-5-13-25(19)4-2/h8-9,17,19,24H,3-7,10-16H2,1-2H3,(H,23,27)
• InChIKey: IPPNCAICYNRHFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(5-ethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(5-ethyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.860781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.156386
• LogD (pH = 7.4): 0.50353914
• Log P: 1.9572384
• 摩尔折射率: 113.4956 cm^3
• 极化性: 43.378963 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.56
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8