N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 449540
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)CC
• Canonical SMILES: CCN1CC(CC1=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-2-30-20-22(18-26(30)31)19-28-27(32)23-8-10-24(11-9-23)33-25-13-16-29(17-14-25)15-12-21-6-4-3-5-7-21/h3-11,22,25H,2,12-20H2,1H3,(H,28,32)
• InChIKey: KKWVWDGAQVCNNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6949522
• LogD (pH = 7.4): 0.9646867
• Log P: 2.4191341
• 摩尔折射率: 131.2584 cm^3
• 极化性: 50.412632 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8