(3S,5S)-1-[(2-fluoro-4-methylphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 459856
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: [C@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1c(cc(cc1)C)F
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)Cc1ccc(cc1F)C)NCc1cccnc1
• InChI: InChI=1S/C21H24FN3O3/c1-14-4-5-16(19(22)7-14)11-25-12-17(8-18(13-25)21(27)28)20(26)24-10-15-3-2-6-23-9-15/h2-7,9,17-18H,8,10-13H2,1H3,(H,24,26)(H,27,28)/t17-,18-/m0/s1
• InChIKey: FHXPUHFTBWALMK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(2-fluoro-4-methylphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(2-fluoro-4-methylphenyl)methyl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(2-fluoro-4-methylbenzyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2114084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69055957
• LogD (pH = 7.4): -0.64722085
• Log P: -0.6344563
• 摩尔折射率: 103.3467 cm^3
• 极化性: 39.562386 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -1.79
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6