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

• ChemBase编号: 742406
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2cc(F)ccc2)CNC1)Nc1cnc(cc1)C
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)Nc1ccc(nc1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C21H25FN4O2/c1-14-5-6-19(13-25-14)26-21(28)17-10-16(11-23-12-17)20(27)24-8-7-15-3-2-4-18(22)9-15/h2-6,9,13,16-17,23H,7-8,10-12H2,1H3,(H,24,27)(H,26,28)/t16-,17+/m1/s1
• InChIKey: VZXHOZBDRQFYOZ-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.819124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8140602
• LogD (pH = 7.4): -0.22507404
• Log P: 1.335361
• 摩尔折射率: 106.022 cm^3
• 极化性: 40.236897 Å^3
• 极化表面积: 83.12 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: 4
• 质子供体: 3
• Log P: 1.76
• LOG S: -3.51
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6