N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 771750
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C20H28N4O/c1-15-10-19(16(2)24(15)20-7-4-8-21-12-20)14-23-9-5-6-18(13-23)11-22-17(3)25/h4,7-8,10,12,18H,5-6,9,11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DSHJCRGGSOZTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-({1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.124367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8087462
• LogD (pH = 7.4): -0.12850967
• Log P: 1.5897933
• 摩尔折射率: 112.0404 cm^3
• 极化性: 39.530052 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5