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

• ChemBase编号: 348349
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2occc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C)NCCCc1ccco1
• InChI: InChI=1S/C20H26N4O3/c1-14-6-7-17(13-23-14)24-20(26)16-10-15(11-21-12-16)19(25)22-8-2-4-18-5-3-9-27-18/h3,5-7,9,13,15-16,21H,2,4,8,10-12H2,1H3,(H,22,25)(H,24,26)/t15-,16+/m1/s1
• InChIKey: IYMRALPTHNOUSI-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.821504
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6078544
• LogD (pH = 7.4): -1.0188682
• Log P: 0.54156685
• 摩尔折射率: 102.9515 cm^3
• 极化性: 39.287067 Å^3
• 极化表面积: 96.26 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: 1.32
• LOG S: -3.03
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 7