(1R,3S)-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]cyclopentan-1-amine

• ChemBase编号: 650323
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)[C@@H]2C[C@H](N)CC2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C15H24N4O/c1-18-9-6-17-14(18)11-4-7-19(8-5-11)15(20)12-2-3-13(16)10-12/h6,9,11-13H,2-5,7-8,10,16H2,1H3/t12-,13+/m0/s1
• InChIKey: UZDSVXKYSHQJMK-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• IUPAC传统名: (1R,3S)-3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]cyclopentan-1-amine
• 别名: ((1R*,3S*)-3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}cyclopentyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6300316
• LogD (pH = 7.4): -2.5624971
• Log P: 0.090369985
• 摩尔折射率: 78.2759 cm^3
• 极化性: 30.437912 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.24
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 2