(3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[3-(1H-pyrazol-1-yl)propyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 530063
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCn2nccc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C)NCCCn1cccn1
• InChI: InChI=1S/C19H26N6O2/c1-14-4-5-17(13-22-14)24-19(27)16-10-15(11-20-12-16)18(26)21-6-2-8-25-9-3-7-23-25/h3-5,7,9,13,15-16,20H,2,6,8,10-12H2,1H3,(H,21,26)(H,24,27)/t15-,16+/m1/s1
• InChIKey: ACDGWHBSRCGMCS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[3-(1H-pyrazol-1-yl)propyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(6-methylpyridin-3-yl)-N5-[3-(pyrazol-1-yl)propyl]piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(6-methylpyridin-3-yl)-N'-[3-(1H-pyrazol-1-yl)propyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.822357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.680492
• LogD (pH = 7.4): -2.0913715
• Log P: -0.53093463
• 摩尔折射率: 114.2958 cm^3
• 极化性: 39.233547 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.22
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 7