1-[(3,4-difluorophenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol

• ChemBase编号: 449923
• 分子式: C25H26F2N2O3S
• 平均质量: 472.5473464
• 单一同位素质量: 472.16322014
• SMILES: c1(C(=O)N2CCSCC2)oc2c(c1)cc(C1(CCN(Cc3cc(c(cc3)F)F)CC1)O)cc2
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(c(c1)F)F)N1CCSCC1
• InChI: InChI=1S/C25H26F2N2O3S/c26-20-3-1-17(13-21(20)27)16-28-7-5-25(31,6-8-28)19-2-4-22-18(14-19)15-23(32-22)24(30)29-9-11-33-12-10-29/h1-4,13-15,31H,5-12,16H2
• InChIKey: WPNHTNMPFHXKQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-[2-(thiomorpholine-4-carbonyl)-1-benzofuran-5-yl]piperidin-4-ol
• 别名: 1-(3,4-difluorobenzyl)-4-[2-(4-thiomorpholinylcarbonyl)-1-benzofuran-5-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.916949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9901614
• LogD (pH = 7.4): 2.5933497
• Log P: 2.9046235
• 摩尔折射率: 126.2105 cm^3
• 极化性: 48.62692 Å^3
• 极化表面积: 56.92 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: 1
• Log P: 3.08
• LOG S: -6.13
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4