1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 321327
• 分子式: C21H34N4O4
• 平均质量: 406.51906
• 单一同位素质量: 406.25800559
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCN2CCOCC2)CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOCC1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H34N4O4/c26-19-6-5-17(15-23(19)8-7-22-11-13-29-14-12-22)21(28)24-9-10-25(20(27)16-24)18-3-1-2-4-18/h17-18H,1-16H2
• InChIKey: ROZMSGBASVHGLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-({1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6704444
• LogD (pH = 7.4): -0.8252371
• Log P: -0.7905893
• 摩尔折射率: 108.6951 cm^3
• 极化性: 42.38984 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: 1.39
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5