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

• ChemBase编号: 519118
• 分子式: C21H22FN3O4
• 平均质量: 399.4154832
• 单一同位素质量: 399.15943442
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)C(=O)c1ccc(c(c1)F)C)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C21H22FN3O4/c1-13-5-6-14(9-18(13)22)20(27)25-11-15(8-16(12-25)21(28)29)19(26)24-10-17-4-2-3-7-23-17/h2-7,9,15-16H,8,10-12H2,1H3,(H,24,26)(H,28,29)/t15-,16+/m1/s1
• InChIKey: YTXZJXOKDKGVFR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6522357
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14069799
• LogD (pH = 7.4): -1.7035158
• Log P: 0.80156314
• 摩尔折射率: 103.1536 cm^3
• 极化性: 39.102036 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.17
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5