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

• ChemBase编号: 331627
• 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(CC2)CCn2nccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H30N4O2/c1-19(2,3)23-14-16(13-17(23)24)18(25)21-10-5-15(6-11-21)7-12-22-9-4-8-20-22/h4,8-9,15-16H,5-7,10-14H2,1-3H3
• InChIKey: HRQKGRSHAFKTLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-tert-butyl-4-({4-[2-(1H-pyrazol-1-yl)ethyl]-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): 0.7819096
• LogD (pH = 7.4): 0.7820444
• Log P: 0.78204614
• 摩尔折射率: 108.5821 cm^3
• 极化性: 37.49167 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5