(3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase编号: 708615
• 分子式: C18H22ClFN2O3
• 平均质量: 368.8302832
• 单一同位素质量: 368.13029847
• SMILES: c1(c(c(ccc1F)C)Cl)CN1C[C@H](C(=O)NC2CC2)C[C@H](C(=O)O)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1c(F)ccc(c1Cl)C)NC1CC1
• InChI: InChI=1S/C18H22ClFN2O3/c1-10-2-5-15(20)14(16(10)19)9-22-7-11(6-12(8-22)18(24)25)17(23)21-13-3-4-13/h2,5,11-13H,3-4,6-9H2,1H3,(H,21,23)(H,24,25)/t11-,12+/m1/s1
• InChIKey: YAKOZCMULYTQET-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-5-(cyclopropylcarbamoyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-chloro-6-fluoro-3-methylbenzyl)-5-[(cyclopropylamino)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.420169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.043496
• LogD (pH = 7.4): -0.13673148
• Log P: -0.04452223
• 摩尔折射率: 92.907 cm^3
• 极化性: 35.77582 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5