4-(4-cyclohexylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 647178
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(C(=O)N2CCN(CC2)C2CCCCC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H30N4O2/c26-20-13-18(16-25(20)15-17-5-4-8-22-14-17)21(27)24-11-9-23(10-12-24)19-6-2-1-3-7-19/h4-5,8,14,18-19H,1-3,6-7,9-13,15-16H2
• InChIKey: SJELLSVMGZTDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclohexylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-(4-cyclohexylpiperazine-1-carbonyl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8376007
• LogD (pH = 7.4): 0.006686566
• Log P: 0.81631905
• 摩尔折射率: 104.3761 cm^3
• 极化性: 40.65063 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -1.55
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4