N-(1-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)acetamide

• ChemBase编号: 755002
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(NC(=O)C)CC1)O
• Canonical SMILES: CC(=O)NC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C17H29N3O3/c1-13(21)18-15-5-9-19(10-6-15)12-17(23)7-2-8-20(16(17)22)11-14-3-4-14/h14-15,23H,2-12H2,1H3,(H,18,21)
• InChIKey: UOUUKGQKPVMZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)acetamide
• IUPAC传统名: N-(1-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)acetamide
• 别名: N-(1-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.444364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.002649
• LogD (pH = 7.4): -2.350304
• Log P: -0.87722635
• 摩尔折射率: 87.9992 cm^3
• 极化性: 34.442432 Å^3
• 极化表面积: 72.88 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: -0.26
• LOG S: -2.65
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5