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

• ChemBase编号: 539963
• 分子式: C21H24FN3O4
• 平均质量: 401.4313632
• 单一同位素质量: 401.17508448
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccccn1)F
• InChI: InChI=1S/C21H24FN3O4/c1-29-18-5-6-19(22)14(9-18)11-25-12-15(8-16(13-25)21(27)28)20(26)24-10-17-4-2-3-7-23-17/h2-7,9,15-16H,8,10-13H2,1H3,(H,24,26)(H,27,28)/t15-,16+/m1/s1
• InChIKey: ZLZWYLLWXFFHSE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9594429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2283696
• LogD (pH = 7.4): -1.2643682
• Log P: -1.2197899
• 摩尔折射率: 104.2465 cm^3
• 极化性: 40.345932 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 0.8
• LOG S: -1.51
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7