3-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 664600
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: s1c(ccc1CN1CCC(Oc2cnccc2)CC1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(s1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H26N2O2S/c1-2-13-23-19(5-1)20-7-6-18(25-20)15-22-11-8-16(9-12-22)24-17-4-3-10-21-14-17/h3-4,6-7,10,14,16,19H,1-2,5,8-9,11-13,15H2
• InChIKey: ZPRCEAZIYFQZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}piperidin-4-yl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.657719
• LogD (pH = 7.4): 2.4644003
• Log P: 3.180412
• 摩尔折射率: 100.4813 cm^3
• 极化性: 39.36706 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.44
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5