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

• ChemBase编号: 742623
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: n1(c(CN2CCC(CCC(=O)Nc3cc(ccc3)C)CC2)ccc1)c1ncccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H30N4O/c1-20-6-4-7-22(18-20)27-25(30)11-10-21-12-16-28(17-13-21)19-23-8-5-15-29(23)24-9-2-3-14-26-24/h2-9,14-15,18,21H,10-13,16-17,19H2,1H3,(H,27,30)
• InChIKey: MPSZMOASWXNVJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.218747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7341954
• LogD (pH = 7.4): 3.4108088
• Log P: 4.8269515
• 摩尔折射率: 133.2637 cm^3
• 极化性: 46.686523 Å^3
• 极化表面积: 50.16 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: 4.39
• LOG S: -5.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7