5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 508515
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H35N3O4/c29-23-9-8-22(19-28(23)12-4-7-20-5-2-1-3-6-20)25(31)26-13-10-21(11-14-26)24(30)27-15-17-32-18-16-27/h1-3,5-6,21-22H,4,7-19H2
• InChIKey: JCYCRUHAGQTFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 5-{[4-(4-morpholinylcarbonyl)-1-piperidinyl]carbonyl}-1-(3-phenylpropyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0604185
• LogD (pH = 7.4): 1.0604196
• Log P: 1.0604197
• 摩尔折射率: 122.4977 cm^3
• 极化性: 47.46426 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.65
• LOG S: -1.67
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6