(1R,3S)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 713291
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C15H21N3O3/c19-14(11-1-2-12(9-11)15(20)21)18-7-3-10(4-8-18)13-16-5-6-17-13/h5-6,10-12H,1-4,7-9H2,(H,16,17)(H,20,21)/t11-,12+/m0/s1
• InChIKey: DMXZOCQHRQDLNH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.427224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67729187
• LogD (pH = 7.4): -1.5977907
• Log P: -0.62453276
• 摩尔折射率: 76.2921 cm^3
• 极化性: 29.558353 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.47
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3