methyl 2-[3-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate

• ChemBase编号: 859418
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: n1(cc(c2c1cccc2)CN1CC(CNC(=O)c2occc2)CCC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C23H27N3O4/c1-29-22(27)16-26-15-18(19-7-2-3-8-20(19)26)14-25-10-4-6-17(13-25)12-24-23(28)21-9-5-11-30-21/h2-3,5,7-9,11,15,17H,4,6,10,12-14,16H2,1H3,(H,24,28)
• InChIKey: BXYNZRPHFZLYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)indol-1-yl]acetate
• 别名: methyl [3-({3-[(2-furoylamino)methyl]-1-piperidinyl}methyl)-1H-indol-1-yl]acetate

理论计算性质

JChem

• Acid pKa: 14.025773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9705655
• LogD (pH = 7.4): 0.5346455
• Log P: 2.307561
• 摩尔折射率: 114.0438 cm^3
• 极化性: 44.800053 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.04
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7