N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-indole-5-carboxamide

• ChemBase编号: 831306
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc3c([nH]cc3)cc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H28N4O/c1-23-11-7-18(8-12-23)24-10-2-3-17(14-24)22-20(25)16-4-5-19-15(13-16)6-9-21-19/h4-6,9,13,17-18,21H,2-3,7-8,10-12,14H2,1H3,(H,22,25)
• InChIKey: NIZLASLIRDWNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-indole-5-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.006847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0546231
• LogD (pH = 7.4): -0.3902081
• Log P: 1.6573393
• 摩尔折射率: 101.801 cm^3
• 极化性: 40.245304 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.02
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 3