(1R,3S)-3-[4-(benzyloxy)piperidine-1-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 625752
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C(=O)(N1CCC(CC1)OCc1ccccc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H25NO4/c21-18(15-6-7-16(12-15)19(22)23)20-10-8-17(9-11-20)24-13-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: XMUZJFQTGWCVAO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.334823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8023695
• LogD (pH = 7.4): -0.9429739
• Log P: 1.9944011
• 摩尔折射率: 90.1885 cm^3
• 极化性: 35.23299 Å^3
• 极化表面积: 66.84 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: 2.14
• LOG S: -3.44
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5