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

• ChemBase编号: 349948
• 分子式: C28H32N4O2
• 平均质量: 456.57928
• 单一同位素质量: 456.25252628
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)Cc2c(c(CNC(=O)CN3CCCCC3)c(nc2)C)CC1
• Canonical SMILES: O=C(CN1CCCCC1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C28H32N4O2/c1-20-26(17-30-27(33)19-31-12-5-2-6-13-31)25-11-14-32(18-24(25)16-29-20)28(34)23-10-9-21-7-3-4-8-22(21)15-23/h3-4,7-10,15-16H,2,5-6,11-14,17-19H2,1H3,(H,30,33)
• InChIKey: BZZMQVBELHHGEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.082218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43552223
• LogD (pH = 7.4): 2.2108378
• Log P: 2.625254
• 摩尔折射率: 135.225 cm^3
• 极化性: 52.670536 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5