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

• ChemBase编号: 627234
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c1-2-16-6-8-17(9-7-16)13-25-14-18(11-19(15-25)22(27)28)21(26)24-12-20-5-3-4-10-23-20/h3-10,18-19H,2,11-15H2,1H3,(H,24,26)(H,27,28)/t18-,19+/m1/s1
• InChIKey: OFHSIYRSUVYEOL-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.124616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25999528
• LogD (pH = 7.4): -0.24880083
• Log P: -0.24689753
• 摩尔折射率: 107.2091 cm^3
• 极化性: 41.714794 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.18
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7