3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 369221
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)Cc2cn(cc2)C)CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-24-10-6-18(16-24)13-21(27)25-11-7-17(8-12-25)4-5-20(26)23-15-19-3-2-9-22-14-19/h2-3,6,9-10,14,16-17H,4-5,7-8,11-13,15H2,1H3,(H,23,26)
• InChIKey: NSAULYQHCKBIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-pyrrol-3-yl)acetyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.363806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1122395
• LogD (pH = 7.4): 1.1837649
• Log P: 1.1847787
• 摩尔折射率: 105.3693 cm^3
• 极化性: 40.43195 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.21
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7