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

• ChemBase编号: 717836
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(C(=O)N2CC(CCC(=O)N(C3CCN(CC3)C)C)CCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N1CCCC(C1)CCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-4-18-8-9-20(23-18)22(28)26-13-5-6-17(16-26)7-10-21(27)25(3)19-11-14-24(2)15-12-19/h8-9,17,19,23H,4-7,10-16H2,1-3H3
• InChIKey: NGPGXGGZYPUZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4762738
• LogD (pH = 7.4): 0.2642847
• Log P: 1.4446573
• 摩尔折射率: 113.7875 cm^3
• 极化性: 43.378963 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.64
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6