1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 791856
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H26N4O2/c1-12-17(16-3-6-19-9-15(16)10-20-12)11-21-18(24)14-4-7-22(8-5-14)13(2)23/h10,14,19H,3-9,11H2,1-2H3,(H,21,24)
• InChIKey: WTGKGWJBHWLKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]piperidine-4-carboxamide
• 别名: 1-acetyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.408914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8855345
• LogD (pH = 7.4): -2.353297
• Log P: -0.8566839
• 摩尔折射率: 92.9649 cm^3
• 极化性: 35.69921 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.1
• LOG S: -0.68
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3