3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 340892
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H29N3O3/c1-12-18(13(2)21-19(12)14(3)24)20(26)23-10-8-15(9-11-23)4-7-17(25)22-16-5-6-16/h15-16,21H,4-11H2,1-3H3,(H,22,25)
• InChIKey: XRXWXINJNSSMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-{1-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 12.470888
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1303322
• LogD (pH = 7.4): 1.1303293
• Log P: 1.1303325
• 摩尔折射率: 101.6479 cm^3
• 极化性: 38.17113 Å^3
• 极化表面积: 82.27 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: 2
• Log P: 0.58
• LOG S: -4.94
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 6