4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 658860
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c25-18-14-24(8-5-20-18)17-2-1-15(13-21-17)19(26)23-6-3-16(4-7-23)22-9-11-27-12-10-22/h1-2,13,16H,3-12,14H2,(H,20,25)
• InChIKey: ZSMDOWBUPJHRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: 4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}piperazin-2-one
• 别名: 4-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.33675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6702657
• LogD (pH = 7.4): -1.014623
• Log P: -0.7124353
• 摩尔折射率: 102.8751 cm^3
• 极化性: 38.627983 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.69
• LOG S: -0.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3