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

• ChemBase编号: 616110
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H32N4O/c1-3-8-24-9-5-16(6-10-24)11-20(25)23-14-19-15(2)22-13-17-12-21-7-4-18(17)19/h13,16,21H,3-12,14H2,1-2H3,(H,23,25)
• InChIKey: YELMNOIJNHOBIN-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-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.732582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.385026
• LogD (pH = 7.4): -2.4546955
• Log P: 0.9843536
• 摩尔折射率: 102.5414 cm^3
• 极化性: 39.697 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -1.12
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6