2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide

• ChemBase编号: 543284
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCN1CCNC1=O)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C23H34N4O4/c1-30-19-6-7-21(31-18-8-12-26(13-9-18)17-4-2-3-5-17)20(16-19)22(28)24-10-14-27-15-11-25-23(27)29/h6-7,16-18H,2-5,8-15H2,1H3,(H,24,28)(H,25,29)
• InChIKey: QSOCEWNUGALFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-[2-(2-oxo-1-imidazolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.987048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2951055
• LogD (pH = 7.4): -0.9748404
• Log P: 1.077872
• 摩尔折射率: 118.7185 cm^3
• 极化性: 45.68977 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -4.95
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7