3-(1H-imidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

• ChemBase编号: 547207
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NC2(CN3CCOCC3)CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(17-5-3-4-16(14-17)18-21-8-9-22-18)23-20(6-1-2-7-20)15-24-10-12-26-13-11-24/h3-5,8-9,14H,1-2,6-7,10-13,15H2,(H,21,22)(H,23,25)
• InChIKey: LOADYZVRUHDQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.622716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.019744316
• LogD (pH = 7.4): 1.8844409
• Log P: 2.0324771
• 摩尔折射率: 111.4859 cm^3
• 极化性: 39.4147 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.23
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5