1-cyclopropyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 337456
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(CC(C(=O)N2CCN(c3ncccc3C)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H26N4O2/c1-14-3-2-8-20-18(14)21-9-11-22(12-10-21)19(25)15-4-7-17(24)23(13-15)16-5-6-16/h2-3,8,15-16H,4-7,9-13H2,1H3
• InChIKey: FHDPGEBIYVSLEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04255671
• LogD (pH = 7.4): 1.0866399
• Log P: 1.2017077
• 摩尔折射率: 96.4147 cm^3
• 极化性: 36.519604 Å^3
• 极化表面积: 56.75 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: 0.27
• LOG S: -2.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3