3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

• ChemBase编号: 527664
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(NC1(CN2CCOCC2)CCCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC1(CCCC1)CN1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-21(2,26)11-8-18-6-5-7-19(16-18)20(25)23-22(9-3-4-10-22)17-24-12-14-27-15-13-24/h5-7,16,26H,3-4,9-10,12-15,17H2,1-2H3,(H,23,25)
• InChIKey: FRPUNDWRUIJANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(morpholin-4-ylmethyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.686515
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0877466
• LogD (pH = 7.4): 2.4031649
• Log P: 2.5298228
• 摩尔折射率: 104.9343 cm^3
• 极化性: 41.0551 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.81
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6