1-cyclopentyl-4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)piperazin-2-one

• ChemBase编号: 710213
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(CC(C(=O)N2CC(=O)N(CC2)C2CCCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C18H27N3O3/c22-16-8-5-13(11-21(16)15-6-7-15)18(24)19-9-10-20(17(23)12-19)14-3-1-2-4-14/h13-15H,1-12H2
• InChIKey: MUFCSYNOZQYCCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.43002
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.125169
• LogD (pH = 7.4): -0.1251688
• Log P: -0.12516879
• 摩尔折射率: 88.8127 cm^3
• 极化性: 34.63712 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -0.48
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3