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

• ChemBase编号: 319353
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-22-8-9-25(15-19(22)26)18-3-2-16(14-21-18)20(27)24-6-4-17(5-7-24)23-10-12-28-13-11-23/h2-3,14,17H,4-13,15H2,1H3
• InChIKey: XKPQCOYPKLSANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.545815
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4465647
• LogD (pH = 7.4): -0.79094535
• Log P: -0.48875925
• 摩尔折射率: 107.7718 cm^3
• 极化性: 40.462082 Å^3
• 极化表面积: 69.22 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: 0
• Log P: -1.63
• LOG S: -1.94
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3