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

• ChemBase编号: 821854
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCn2c(ncc2)CC)CNC1)N1CCCC1
• Canonical SMILES: CCc1nccn1CCNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-2-16-20-5-9-22(16)10-6-21-17(24)14-11-15(13-19-12-14)18(25)23-7-3-4-8-23/h5,9,14-15,19H,2-4,6-8,10-13H2,1H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: HQFPHEWOUVQEKU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.676948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.419763
• LogD (pH = 7.4): -2.1456065
• Log P: -0.39174047
• 摩尔折射率: 95.8908 cm^3
• 极化性: 37.190918 Å^3
• 极化表面积: 79.26 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: 2
• Log P: -0.53
• LOG S: -2.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6