4-({1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine

• ChemBase编号: 344742
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N1CCC(CC1)Oc1ccncc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C19H22N2O3S/c22-19(18-4-3-17(25-18)16-2-1-13-23-16)21-11-7-15(8-12-21)24-14-5-9-20-10-6-14/h3-6,9-10,15-16H,1-2,7-8,11-13H2
• InChIKey: WEPPMNDXEAIWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine
• IUPAC传统名: 4-({1-[5-(oxolan-2-yl)thiophene-2-carbonyl]piperidin-4-yl}oxy)pyridine
• 别名: 4-[(1-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3722241
• LogD (pH = 7.4): 2.0495653
• Log P: 2.0924392
• 摩尔折射率: 96.2094 cm^3
• 极化性: 37.03654 Å^3
• 极化表面积: 51.66 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: 1.77
• LOG S: -3.33
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4