4-methyl-3-(2-oxoimidazolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]benzamide

• ChemBase编号: 767636
• 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)NC2CN(CCCc3ccccc3)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O2/c1-19-11-12-21(17-23(19)29-16-13-26-25(29)31)24(30)27-22-10-6-15-28(18-22)14-5-9-20-7-3-2-4-8-20/h2-4,7-8,11-12,17,22H,5-6,9-10,13-16,18H2,1H3,(H,26,31)(H,27,30)
• InChIKey: SUYVXNGDZUXXKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43026802
• LogD (pH = 7.4): 2.177667
• Log P: 3.3232777
• 摩尔折射率: 123.8565 cm^3
• 极化性: 47.099426 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.92
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7