N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 692898
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-19-10-11-21(17-23(19)29-16-13-26-25(29)31)24(30)27(2)22-9-6-14-28(18-22)15-12-20-7-4-3-5-8-20/h3-5,7-8,10-11,17,22H,6,9,12-16,18H2,1-2H3,(H,26,31)
• InChIKey: VCBRDUDKKNSQMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2197337
• LogD (pH = 7.4): 1.9694339
• Log P: 3.102385
• 摩尔折射率: 124.1522 cm^3
• 极化性: 47.09846 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 3.38
• LOG S: -5.44
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6