N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase编号: 490287
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCC3CN(C(=O)C3)CC)CC2)ccc1
• Canonical SMILES: CCN1CC(CC1=O)CNC1CCN(CC1)c1cccc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H34N4O3/c1-3-29-18-19(15-25(29)31)17-27-20-11-13-30(14-12-20)22-8-6-7-21(16-22)28-26(32)23-9-4-5-10-24(23)33-2/h4-10,16,19-20,27H,3,11-15,17-18H2,1-2H3,(H,28,32)
• InChIKey: SBPOJHYJUJQIQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC传统名: N-[3-(4-{[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• 别名: N-[3-(4-{[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]amino}-1-piperidinyl)phenyl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.982584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0887269
• LogD (pH = 7.4): -0.717248
• Log P: 2.148564
• 摩尔折射率: 132.5831 cm^3
• 极化性: 49.97113 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6