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

• ChemBase编号: 328594
• 分子式: C30H34N4O2
• 平均质量: 482.61656
• 单一同位素质量: 482.26817635
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H34N4O2/c1-22-28(19-32-29(35)21-33-15-6-3-7-16-33)27-14-17-34(20-26(27)18-31-22)30(36)25-12-10-24(11-13-25)23-8-4-2-5-9-23/h2,4-5,8-13,18H,3,6-7,14-17,19-21H2,1H3,(H,32,35)
• InChIKey: IGJTZPVIXMNIOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.999984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0932709
• LogD (pH = 7.4): 2.8685863
• Log P: 3.2830026
• 摩尔折射率: 143.911 cm^3
• 极化性: 56.12261 Å^3
• 极化表面积: 65.54 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: 4.31
• LOG S: -5.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6