1-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 502591
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(CNC1(C(=O)N)CCCC1)O
• Canonical SMILES: CC(c1ccc(cc1)CN1CCCC(C1=O)(O)CNC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)18-8-6-17(7-9-18)14-25-13-5-12-22(28,20(25)27)15-24-21(19(23)26)10-3-4-11-21/h6-9,16,24,28H,3-5,10-15H2,1-2H3,(H2,23,26)
• InChIKey: WSAKQAIRUZQZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(3-hydroxy-2-oxo-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: 1-[({3-hydroxy-1-[(4-isopropylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)amino]cyclopentane-1-carboxamide
• 别名: 1-({[3-hydroxy-1-(4-isopropylbenzyl)-2-oxopiperidin-3-yl]methyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.448658
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.46227732
• LogD (pH = 7.4): 1.2637091
• Log P: 2.152496
• 摩尔折射率: 109.1001 cm^3
• 极化性: 42.818455 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.4
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 7