1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine

• ChemBase编号: 584015
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H30N4O/c1-18-4-2-11-25-22(18)17-26-12-14-27(15-13-26)23(28)20-8-6-19(7-9-20)21-5-3-10-24-16-21/h2,4,6-9,11,21,24H,3,5,10,12-17H2,1H3
• InChIKey: MQDIDJSYZOMNLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(piperidin-3-yl)benzoyl]piperazine
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-(4-piperidin-3-ylbenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3029689
• LogD (pH = 7.4): -0.11424001
• Log P: 2.4030704
• 摩尔折射率: 113.2986 cm^3
• 极化性: 43.56019 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.68
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4