1-tert-butyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 332006
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CC(C(=O)N2CCC(Cn3ncc(c3)C)CC2)C1)C(C)(C)C
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-10-20-22(11-14)12-15-5-7-21(8-6-15)18(25)16-9-17(24)23(13-16)19(2,3)4/h10-11,15-16H,5-9,12-13H2,1-4H3
• InChIKey: ZXHKKZZOFKSYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.92872876
• LogD (pH = 7.4): 0.928851
• Log P: 0.92885256
• 摩尔折射率: 108.9453 cm^3
• 极化性: 37.415375 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4