6-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 720130
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1Cc2c(CC1)nccc2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C18H24N6O/c25-18(23-10-7-16-14(12-23)4-3-9-20-16)17-13-24(22-21-17)11-6-15-5-1-2-8-19-15/h3-4,9,13,15,19H,1-2,5-8,10-12H2
• InChIKey: RPXHYUYTBLVHER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.369591
• LogD (pH = 7.4): -1.9314218
• Log P: 0.88627493
• 摩尔折射率: 106.4077 cm^3
• 极化性: 36.209274 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -1.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4