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

• ChemBase编号: 792356
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2ncc[nH]2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O3/c23-16(21-3-1-2-15-19-4-5-20-15)13-10-14(12-18-11-13)17(24)22-6-8-25-9-7-22/h4-5,13-14,18H,1-3,6-12H2,(H,19,20)(H,21,23)/t13-,14+/m1/s1
• InChIKey: VXUJUMQRAHGSNL-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.974924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.3786855
• LogD (pH = 7.4): -3.1539457
• Log P: -1.5417224
• 摩尔折射率: 92.765 cm^3
• 极化性: 36.150284 Å^3
• 极化表面积: 99.35 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: -1.57
• LOG S: -1.72
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6