2-{2-[1-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 837383
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H25N5O3/c1-11-16(12(2)22-17(11)13(3)25)19(27)23-7-4-14(5-8-23)18-21-6-9-24(18)10-15(20)26/h6,9,14,22H,4-5,7-8,10H2,1-3H3,(H2,20,26)
• InChIKey: CNMSMFOHBOYEHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.470956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.932827
• LogD (pH = 7.4): -0.3153556
• Log P: -0.28923264
• 摩尔折射率: 102.155 cm^3
• 极化性: 37.971416 Å^3
• 极化表面积: 114.08 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: 4
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.47
• 极化表面积: 114.08 Å^2
• 可自由旋转的化学键: 5