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

• ChemBase编号: 683927
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cc(c2ncccn2)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)c1ncccn1
• InChI: InChI=1S/C19H24N4O4/c1-26-17-11-23(8-5-15(17)20)10-14-9-13(19-21-6-2-7-22-19)3-4-16(14)27-12-18(24)25/h2-4,6-7,9,15,17H,5,8,10-12,20H2,1H3,(H,24,25)/t15-,17+/m1/s1
• InChIKey: MMRCYYDEXDJJDK-WBVHZDCISA-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-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: (2-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0538344
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.0671422
• LogD (pH = 7.4): -1.8459653
• Log P: -1.780995
• 摩尔折射率: 110.454 cm^3
• 极化性: 39.594276 Å^3
• 极化表面积: 110.8 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: 8
• 质子供体: 2
• Log P: 0.43
• LOG S: -4.35
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 7