(2S)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxopiperidine-2-carboxamide

• ChemBase编号: 431277
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)[C@H]1NC(=O)CCC1
• Canonical SMILES: O=C1CCC[C@H](N1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H22N4O2/c1-10-13(12-5-6-17-7-11(12)8-18-10)9-19-16(22)14-3-2-4-15(21)20-14/h8,14,17H,2-7,9H2,1H3,(H,19,22)(H,20,21)/t14-/m0/s1
• InChIKey: XVARSVMGEONVIA-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.38325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8207095
• LogD (pH = 7.4): -2.2884216
• Log P: -0.7919594
• 摩尔折射率: 83.0125 cm^3
• 极化性: 32.023884 Å^3
• 极化表面积: 83.12 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: 3
• Log P: -1.66
• LOG S: 0.002
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 3