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

• ChemBase编号: 754027
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1(C(=O)c2ccc(N3CCCCC3)cc2)Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C27H30N4O2S/c1-19-25(16-29-26(32)21-10-14-34-18-21)24-9-13-31(17-22(24)15-28-19)27(33)20-5-7-23(8-6-20)30-11-3-2-4-12-30/h5-8,10,14-15,18H,2-4,9,11-13,16-17H2,1H3,(H,29,32)
• InChIKey: PVIWWLVXVDOXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3014793
• LogD (pH = 7.4): 3.4840784
• Log P: 3.486939
• 摩尔折射率: 137.5507 cm^3
• 极化性: 50.958523 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -7.43
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5