5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one

• ChemBase编号: 321130
• 分子式: C23H35N5O3
• 平均质量: 429.5557
• 单一同位素质量: 429.27399001
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1CCOCC1)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C23H35N5O3/c1-19-4-2-7-24-22(19)26-10-12-27(13-11-26)23(30)20-5-6-21(29)28(18-20)9-3-8-25-14-16-31-17-15-25/h2,4,7,20H,3,5-6,8-18H2,1H3
• InChIKey: JEKONKATNIYTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1-[3-(morpholin-4-yl)propyl]piperidin-2-one
• 别名: 5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-1-[3-(4-morpholinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9770353
• LogD (pH = 7.4): 0.36173967
• Log P: 0.596247
• 摩尔折射率: 121.1625 cm^3
• 极化性: 46.108566 Å^3
• 极化表面积: 69.22 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: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -0.62
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6