5-acetyl-N-({3-methyl-7-[3-(piperidin-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 725836
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)CCN3CCCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1csc(c1)C(=O)C)C)CCN1CCCCC1
• InChI: InChI=1S/C25H32N4O3S/c1-17-22(14-27-25(32)19-12-23(18(2)30)33-16-19)21-6-11-29(15-20(21)13-26-17)24(31)7-10-28-8-4-3-5-9-28/h12-13,16H,3-11,14-15H2,1-2H3,(H,27,32)
• InChIKey: QIHSODHZGCUJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({3-methyl-7-[3-(piperidin-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({3-methyl-7-[3-(piperidin-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-({3-methyl-7-[3-(1-piperidinyl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.342482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1390183
• LogD (pH = 7.4): -0.5612314
• Log P: 1.3433189
• 摩尔折射率: 130.7669 cm^3
• 极化性: 49.425648 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.43
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7