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

• ChemBase编号: 567175
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCCc2ncc[nH]2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c23-16(21-5-3-4-15-19-6-7-20-15)13-10-14(12-18-11-13)17(24)22-8-1-2-9-22/h6-7,13-14,18H,1-5,8-12H2,(H,19,20)(H,21,23)/t13-,14+/m1/s1
• InChIKey: MMHSGHONUHCYFT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.754388
• LogD (pH = 7.4): -2.5296485
• Log P: -0.91742444
• 摩尔折射率: 91.2315 cm^3
• 极化性: 35.43068 Å^3
• 极化表面积: 90.12 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: -1.08
• LOG S: -2.02
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6