(3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 770206
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: [C@@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1CN(Cc2cccc(c2)F)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C19H26FN3O3/c1-21-5-7-23(8-6-21)18(24)15-10-16(19(25)26)13-22(12-15)11-14-3-2-4-17(20)9-14/h2-4,9,15-16H,5-8,10-13H2,1H3,(H,25,26)/t15-,16+/m1/s1
• InChIKey: QHEMURJWIFYEQO-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(3-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3-fluorobenzyl)-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.395832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0164838
• LogD (pH = 7.4): -1.7112749
• Log P: -1.6618547
• 摩尔折射率: 96.7966 cm^3
• 极化性: 37.279896 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.86
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4