(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 718782
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCc2nc[nH]c2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H25N5O3/c22-15(19-2-1-14-10-18-11-20-14)12-7-13(9-17-8-12)16(23)21-3-5-24-6-4-21/h10-13,17H,1-9H2,(H,18,20)(H,19,22)/t12-,13+/m1/s1
• InChIKey: QLNBXBZISBSSMS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-[2-(1H-imidazol-4-yl)ethyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.10028
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6462207
• LogD (pH = 7.4): -3.433046
• Log P: -1.8220781
• 摩尔折射率: 88.1608 cm^3
• 极化性: 34.317444 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.71
• LOG S: -1.5
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5