N-benzyl-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-N-methylpropanamide

• ChemBase编号: 318248
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c1-28(19-21-7-3-2-4-8-21)25(30)12-11-20-13-15-29(16-14-20)26(31)17-22-18-27-24-10-6-5-9-23(22)24/h2-10,18,20,27H,11-17,19H2,1H3
• InChIKey: WMOLARDJDHJFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-N-methylpropanamide
• 别名: N-benzyl-3-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4213288
• LogD (pH = 7.4): 3.421329
• Log P: 3.421329
• 摩尔折射率: 123.8539 cm^3
• 极化性: 48.940777 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.81
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7