4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyridine

• ChemBase编号: 678901
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: s1c(ccc1CN1CCC(CC1)c1ccncc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H24N2OS/c1-2-18(22-13-1)19-4-3-17(23-19)14-21-11-7-16(8-12-21)15-5-9-20-10-6-15/h3-6,9-10,16,18H,1-2,7-8,11-14H2
• InChIKey: YZXLUSRXQGDWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperidin-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22224021
• LogD (pH = 7.4): 2.0575936
• Log P: 3.3548214
• 摩尔折射率: 94.6817 cm^3
• 极化性: 36.768597 Å^3
• 极化表面积: 25.36 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: 2.67
• LOG S: -1.57
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4