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

• ChemBase编号: 729777
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: S(=O)(=O)(NCc1c2c(CN(C(=O)CN3CCCCC3)CC2)cnc1C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)Cc1ccccc1)C)CN1CCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-19-23(15-26-32(30,31)18-20-8-4-2-5-9-20)22-10-13-28(16-21(22)14-25-19)24(29)17-27-11-6-3-7-12-27/h2,4-5,8-9,14,26H,3,6-7,10-13,15-18H2,1H3
• InChIKey: AUACVTLEIIVLFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.080733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1952869
• LogD (pH = 7.4): 0.6294242
• Log P: 1.153304
• 摩尔折射率: 126.4417 cm^3
• 极化性: 49.464775 Å^3
• 极化表面积: 82.61 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.64
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6