1-cyclopropyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 858380
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CC(C(=O)N2CCC(CCn3c(ncc3)C)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C19H28N4O2/c1-14-20-7-11-21(14)8-4-15-5-9-22(10-6-15)19(25)16-12-18(24)23(13-16)17-2-3-17/h7,11,15-17H,2-6,8-10,12-13H2,1H3
• InChIKey: JZAXTERNTVFYBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{4-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({4-[2-(2-methyl-1H-imidazol-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): -1.0188514
• LogD (pH = 7.4): -0.25101516
• Log P: -0.0059382706
• 摩尔折射率: 95.3765 cm^3
• 极化性: 36.69937 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: -0.07
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5