4-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 664647
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: N1(C(=O)C2CN(C3CCN(C(=O)C4CC4)CC3)CCC2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H30N4O3/c24-17-13-23(11-7-20-17)19(26)15-2-1-8-22(12-15)16-5-9-21(10-6-16)18(25)14-3-4-14/h14-16H,1-13H2,(H,20,24)
• InChIKey: HSDKGGAFQYMDSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1'-(cyclopropylcarbonyl)-1,4'-bipiperidin-3-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.214053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.572661
• LogD (pH = 7.4): -3.2994225
• Log P: -1.1837144
• 摩尔折射率: 97.7876 cm^3
• 极化性: 38.00018 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -1.38
• LOG S: -1.97
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3