(3R,5S)-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 754690
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O2/c1-17(2)12-23-21(26)20-11-19(14-24-7-9-27-10-8-24)15-25(16-20)13-18-3-5-22-6-4-18/h3-6,17,19-20H,7-16H2,1-2H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: YUVCKGPBOZGUFS-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-methylpropyl)-5-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-5-(4-morpholinylmethyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 108.2376 cm^3
• 极化性: 42.38703 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.76155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6834433
• LogD (pH = 7.4): -0.63315004
• Log P: 1.0471219

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -0.86