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

• ChemBase编号: 581803
• 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)NCCc2oc(cc2)C)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H26N4O3/c1-13-3-5-17(12-23-13)24-20(26)16-9-15(10-21-11-16)19(25)22-8-7-18-6-4-14(2)27-18/h3-6,12,15-16,21H,7-11H2,1-2H3,(H,22,25)(H,24,26)/t15-,16+/m1/s1
• InChIKey: XSSLFNTZZFKTFS-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.821564
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9256556
• LogD (pH = 7.4): -1.3366696
• Log P: 0.22376552
• 摩尔折射率: 103.4566 cm^3
• 极化性: 39.212364 Å^3
• 极化表面积: 96.26 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: 5
• 质子供体: 3
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 96.26 Å^2
• 可自由旋转的化学键: 6