1-[(5-methylthiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 631163
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C23H25N3O2S/c1-17-7-9-21(29-17)16-26-13-11-18(12-14-26)23(27)25-19-8-10-22(24-15-19)28-20-5-3-2-4-6-20/h2-10,15,18H,11-14,16H2,1H3,(H,25,27)
• InChIKey: LVMNWLBMJMJXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-methyl-2-thienyl)methyl]-N-(6-phenoxy-3-pyridinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6644632
• LogD (pH = 7.4): 3.2647548
• Log P: 4.8578696
• 摩尔折射率: 117.6035 cm^3
• 极化性: 44.649902 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6