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

• ChemBase编号: 360552
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(Cc2ncccc2C)CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C16H25N3O/c1-14-3-2-5-17-16(14)12-19-8-6-18(7-9-19)11-15-4-10-20-13-15/h2-3,5,15H,4,6-13H2,1H3
• InChIKey: AJLQRGXNNDTRLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9296049
• LogD (pH = 7.4): -0.20453703
• Log P: 1.1577579
• 摩尔折射率: 81.6066 cm^3
• 极化性: 31.900284 Å^3
• 极化表面积: 28.6 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: 0
• Log P: -0.11
• LOG S: 0.56
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4