2-(2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid

• ChemBase编号: 762485
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-26-19-12-23(9-7-16(19)21)11-15-10-14(17-4-2-3-8-22-17)5-6-18(15)27-13-20(24)25/h2-6,8,10,16,19H,7,9,11-13,21H2,1H3,(H,24,25)/t16-,19+/m1/s1
• InChIKey: HJZVZOWCZPTXBL-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1702485
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.5297186
• LogD (pH = 7.4): -1.1864266
• Log P: -1.1009201
• 摩尔折射率: 100.9859 cm^3
• 极化性: 41.146255 Å^3
• 极化表面积: 97.91 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: 7
• 质子供体: 2
• Log P: 0.39
• LOG S: -4.31
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 7