1-[(3-methylpyridin-2-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine

• ChemBase编号: 605768
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(cc1)CN1CCN(Cc2ncccc2C)CC1)C1OCCCC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H29N3O2/c1-17-5-4-9-22-19(17)16-24-12-10-23(11-13-24)15-18-7-8-21(26-18)20-6-2-3-14-25-20/h4-5,7-9,20H,2-3,6,10-16H2,1H3
• InChIKey: WLNBXZOXYNUCTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-{[5-(oxan-2-yl)furan-2-yl]methyl}piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91729903
• LogD (pH = 7.4): 2.4233532
• Log P: 2.6296139
• 摩尔折射率: 103.2732 cm^3
• 极化性: 40.18788 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -0.43
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5