N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide

• ChemBase编号: 526144
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)Cc2c(CC1)nccc2
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C22H29N5O/c1-26-13-3-2-6-19(26)9-12-24-22(28)17-7-8-21(25-15-17)27-14-10-20-18(16-27)5-4-11-23-20/h4-5,7-8,11,15,19H,2-3,6,9-10,12-14,16H2,1H3,(H,24,28)
• InChIKey: AMQOXMXBBXMSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.606096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4223363
• LogD (pH = 7.4): 0.29920363
• Log P: 2.0976412
• 摩尔折射率: 112.5025 cm^3
• 极化性: 42.341892 Å^3
• 极化表面积: 61.36 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: 2.26
• LOG S: -2.6
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5