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

• ChemBase编号: 707266
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: s1c(ccc1CN1CCN(c2ncccc2C)CC1)C1OCCC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C19H25N3OS/c1-15-4-2-8-20-19(15)22-11-9-21(10-12-22)14-16-6-7-18(24-16)17-5-3-13-23-17/h2,4,6-8,17H,3,5,9-14H2,1H3
• InChIKey: XMEFHKJUVJOSLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4778656
• LogD (pH = 7.4): 3.62851
• Log P: 3.929751
• 摩尔折射率: 99.7994 cm^3
• 极化性: 37.910217 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.81
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4