N-(3-methoxypropyl)-2-(1-methyl-1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 532744
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)Cc1cn(c2c1cccc2)C)C1CCN(CC1)C
• InChI: InChI=1S/C21H31N3O2/c1-22-12-9-18(10-13-22)24(11-6-14-26-3)21(25)15-17-16-23(2)20-8-5-4-7-19(17)20/h4-5,7-8,16,18H,6,9-15H2,1-3H3
• InChIKey: VMSBPDKRQLMGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-(1-methyl-1H-indol-3-yl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-(3-methoxypropyl)-2-(1-methylindol-3-yl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: N-(3-methoxypropyl)-2-(1-methyl-1H-indol-3-yl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2316821
• LogD (pH = 7.4): 0.5253226
• Log P: 1.6136321
• 摩尔折射率: 106.3244 cm^3
• 极化性: 42.107433 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 7