(1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 790184
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,3)19-8-4-16(5-9-19)15-23-10-12-24(13-11-23)20(25)17-6-7-18(14-17)21(26)27/h4-5,8-9,17-18H,6-7,10-15H2,1-3H3,(H,26,27)/t17-,18+/m0/s1
• InChIKey: BMBWKKHUYQJTKY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{4-[(4-tert-butylphenyl)methyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-{[4-(4-tert-butylbenzyl)piperazin-1-yl]carbonyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0518427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89567214
• LogD (pH = 7.4): 0.43910563
• Log P: 0.87727386
• 摩尔折射率: 106.429 cm^3
• 极化性: 41.49813 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5