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

• ChemBase编号: 832755
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C23H30N4O/c1-19-6-5-11-24-22(19)26-14-16-27(17-15-26)23(28)21-9-7-20(8-10-21)18-25-12-3-2-4-13-25/h5-11H,2-4,12-18H2,1H3
• InChIKey: PMBHWVJKVHKVQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.63963306
• LogD (pH = 7.4): 2.0229993
• Log P: 3.6914475
• 摩尔折射率: 115.3609 cm^3
• 极化性: 43.246414 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.12
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4