1-({1-[6-(3-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 794307
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(NCC2)C)cc1
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c1-16-14-25(12-8-22-16)19-5-4-18(13-23-19)21(28)24-10-6-17(7-11-24)15-26-9-2-3-20(26)27/h4-5,13,16-17,22H,2-3,6-12,14-15H2,1H3
• InChIKey: ZLWSIGZBDSVZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(3-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(3-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(3-methylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4170957
• LogD (pH = 7.4): -0.8839576
• Log P: 0.57801807
• 摩尔折射率: 110.1248 cm^3
• 极化性: 41.584995 Å^3
• 极化表面积: 68.78 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: 1
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4