1-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 786029
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: C1(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NC(C)C
• InChI: InChI=1S/C22H36N4O3/c1-4-9-26-15-18(14-20(26)27)22(29)25-12-7-19(8-13-25)24-10-5-17(6-11-24)21(28)23-16(2)3/h4,16-19H,1,5-15H2,2-3H3,(H,23,28)
• InChIKey: BACLJDWOOGTZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.625076
• LogD (pH = 7.4): -2.168261
• Log P: -0.3155887
• 摩尔折射率: 113.7381 cm^3
• 极化性: 43.984802 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.35
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5