4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 439317
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: c1(scc(c1)CN1CCC(Oc2ccc(C(=O)NCc3ccncc3)cc2)CC1)C(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1csc(c1)C(=O)C)NCc1ccncc1
• InChI: InChI=1S/C25H27N3O3S/c1-18(29)24-14-20(17-32-24)16-28-12-8-23(9-13-28)31-22-4-2-21(3-5-22)25(30)27-15-19-6-10-26-11-7-19/h2-7,10-11,14,17,23H,8-9,12-13,15-16H2,1H3,(H,27,30)
• InChIKey: NYIONWGONJFUQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(5-acetylthiophen-3-yl)methyl]piperidin-4-yl}oxy)-N-(pyridin-4-ylmethyl)benzamide
• 别名: 4-({1-[(5-acetyl-3-thienyl)methyl]-4-piperidinyl}oxy)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.65195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0976942
• LogD (pH = 7.4): 2.498196
• Log P: 2.6184998
• 摩尔折射率: 126.3084 cm^3
• 极化性: 48.213142 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.05
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8