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

• ChemBase编号: 648980
• 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(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C19H27N3O2/c1-13-17-10-16(24-3)4-5-18(17)21-19(13)12-22-8-6-15(7-9-22)11-20-14(2)23/h4-5,10,15,21H,6-9,11-12H2,1-3H3,(H,20,23)
• InChIKey: HJDWOQIVDNUVQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.097353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2441338
• LogD (pH = 7.4): 0.4618178
• Log P: 1.779781
• 摩尔折射率: 96.7127 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