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

• ChemBase编号: 650127
• 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(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H30N4O/c1-19-5-4-10-24-22(19)18-26-13-15-27(16-14-26)23(28)21-8-6-20(7-9-21)17-25-11-2-3-12-25/h4-10H,2-3,11-18H2,1H3
• InChIKey: FNUHULRXYACWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1502174
• LogD (pH = 7.4): 0.87051064
• Log P: 2.567246
• 摩尔折射率: 114.0383 cm^3
• 极化性: 43.63662 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.37
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5