(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(pyrazin-2-yl)ethyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 570865
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nccnc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C)NCCc1cnccn1
• InChI: InChI=1S/C19H24N6O2/c1-13-2-3-17(12-24-13)25-19(27)15-8-14(9-21-10-15)18(26)23-5-4-16-11-20-6-7-22-16/h2-3,6-7,11-12,14-15,21H,4-5,8-10H2,1H3,(H,23,26)(H,25,27)/t14-,15+/m1/s1
• InChIKey: WTAHOCHIRXVVOB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(pyrazin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[2-(pyrazin-2-yl)ethyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-(2-pyrazin-2-ylethyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.820624
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.362288
• LogD (pH = 7.4): -2.7732975
• Log P: -1.2128624
• 摩尔折射率: 100.914 cm^3
• 极化性: 38.79049 Å^3
• 极化表面积: 108.9 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: 6
• 质子供体: 3
• Log P: -0.79
• LOG S: -2.52
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 6