1-(3-methylpyridin-2-yl)-4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazine

• ChemBase编号: 734610
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C21H30N4O3/c1-16-4-2-8-22-19(16)23-11-13-25(14-12-23)20(26)17-6-9-24(10-7-17)21(27)18-5-3-15-28-18/h2,4,8,17-18H,3,5-7,9-15H2,1H3
• InChIKey: WQZCSVSJZJSTHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.953081
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.043511443
• LogD (pH = 7.4): 1.0875945
• Log P: 1.2026625
• 摩尔折射率: 107.7429 cm^3
• 极化性: 40.905964 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.15
• LOG S: -3.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3