5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 457374
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)OCc2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C24H35N3O4/c28-23-7-6-21(18-27(23)13-12-25-14-16-30-17-15-25)24(29)26-10-8-22(9-11-26)31-19-20-4-2-1-3-5-20/h1-5,21-22H,6-19H2
• InChIKey: XEZJHPDTXCSLDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(benzyloxy)piperidine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2863554
• LogD (pH = 7.4): 0.5588524
• Log P: 0.5935002
• 摩尔折射率: 119.6388 cm^3
• 极化性: 46.623047 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -0.52
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7