(1R,3S)-3-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 379387
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(OC)ccc1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: COc1cccc(c1)OCCN1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)C(=O)O
• InChI: InChI=1S/C20H28N2O5/c1-26-17-3-2-4-18(14-17)27-12-11-21-7-9-22(10-8-21)19(23)15-5-6-16(13-15)20(24)25/h2-4,14-16H,5-13H2,1H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: OTCGDJSWVSWZNY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-{4-[2-(3-methoxyphenoxy)ethyl]piperazine-1-carbonyl}cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-({4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}carbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0511045
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.71896535
• LogD (pH = 7.4): -1.4085487
• Log P: -0.7259054
• 摩尔折射率: 100.1659 cm^3
• 极化性: 39.287563 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.15
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7