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

• ChemBase编号: 516284
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(c1c(OCCCC)cccc1)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCCCOc1ccccc1C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C22H29N3O2/c1-3-4-16-27-21-10-6-5-9-19(21)22(26)25-14-12-24(13-15-25)17-20-18(2)8-7-11-23-20/h5-11H,3-4,12-17H2,1-2H3
• InChIKey: NEGBHLPMKFNZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9583583
• LogD (pH = 7.4): 3.3771532
• Log P: 3.3862796
• 摩尔折射率: 108.2914 cm^3
• 极化性: 41.669937 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7