(1R,3S)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid

• ChemBase编号: 758217
• 分子式: C17H20ClFN2O3
• 平均质量: 354.8037032
• 单一同位素质量: 354.11464841
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)F)Cl)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H20ClFN2O3/c18-14-10-13(3-4-15(14)19)20-5-7-21(8-6-20)16(22)11-1-2-12(9-11)17(23)24/h3-4,10-12H,1-2,5-9H2,(H,23,24)/t11-,12+/m0/s1
• InChIKey: PLUMKZCKALLUSJ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.346958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6122457
• LogD (pH = 7.4): -0.13515353
• Log P: 2.7937284
• 摩尔折射率: 88.6702 cm^3
• 极化性: 33.682934 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.72
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3