1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 375814
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CC2)(c2cnccc2)O)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C19H27N3O3/c1-18(2,3)22-13-14(11-16(22)23)17(24)21-9-6-19(25,7-10-21)15-5-4-8-20-12-15/h4-5,8,12,14,25H,6-7,9-11,13H2,1-3H3
• InChIKey: SKEGXOXAXRTFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-hydroxy-4-(pyridin-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-hydroxy-4-(3-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 13.7855625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5887638
• LogD (pH = 7.4): -0.5350247
• Log P: -0.5342831
• 摩尔折射率: 94.7313 cm^3
• 极化性: 36.801064 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3