2-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide

• ChemBase编号: 480506
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CC(=O)NC)CC1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C19H27N3O2/c1-13-16-11-15(24-3)4-5-17(16)21-18(13)12-22-8-6-14(7-9-22)10-19(23)20-2/h4-5,11,14,21H,6-10,12H2,1-3H3,(H,20,23)
• InChIKey: LELYHHXTDQPSKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide
• IUPAC传统名: 2-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide
• 别名: 2-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.17593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9103789
• LogD (pH = 7.4): 0.8403189
• Log P: 1.9676014
• 摩尔折射率: 96.745 cm^3
• 极化性: 38.40244 Å^3
• 极化表面积: 57.36 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: 2
• Log P: 1.55
• LOG S: -2.93
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5