N-{[1-(1H-indol-2-ylmethyl)piperidin-3-yl]methyl}-2-methoxyacetamide

• ChemBase编号: 543320
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1([nH]c2c(c1)cccc2)CN1CC(CNC(=O)COC)CCC1
• Canonical SMILES: COCC(=O)NCC1CCCN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H25N3O2/c1-23-13-18(22)19-10-14-5-4-8-21(11-14)12-16-9-15-6-2-3-7-17(15)20-16/h2-3,6-7,9,14,20H,4-5,8,10-13H2,1H3,(H,19,22)
• InChIKey: PFPUAGFVHLXRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6085273
• LogD (pH = 7.4): 0.13724917
• Log P: 1.291466
• 摩尔折射率: 91.5629 cm^3
• 极化性: 36.65423 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6