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

• ChemBase编号: 849001
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CC1N(C)CCCC1
• Canonical SMILES: O=C(CC1CCCCN1C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H28N4O/c1-13-17(16-6-7-19-10-14(16)11-20-13)12-21-18(23)9-15-5-3-4-8-22(15)2/h11,15,19H,3-10,12H2,1-2H3,(H,21,23)
• InChIKey: OIWWFFNNIFNGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-methylpiperidin-2-yl)acetamide
• 别名: 2-(1-methyl-2-piperidinyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.63126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9243093
• LogD (pH = 7.4): -3.0658
• Log P: 0.46844035
• 摩尔折射率: 92.908 cm^3
• 极化性: 36.010616 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -1.43
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4