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

• ChemBase编号: 778310
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: C(=O)(N1CCN(c2nccc(c2)C)CC1)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C23H30N4O/c1-18-8-10-25-22(15-18)26-11-13-27(14-12-26)23(28)21-6-4-19(5-7-21)16-20-3-2-9-24-17-20/h4-8,10,15,20,24H,2-3,9,11-14,16-17H2,1H3
• InChIKey: VCJQKDHZDFAIPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9925523
• LogD (pH = 7.4): 0.6595267
• Log P: 3.5272717
• 摩尔折射率: 114.6212 cm^3
• 极化性: 43.170223 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.56
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4