2-(2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrimidin-5-yl)phenoxy)acetic acid

• ChemBase编号: 766486
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cc(c2cncnc2)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)c1cncnc1
• InChI: InChI=1S/C19H24N4O4/c1-26-18-10-23(5-4-16(18)20)9-14-6-13(15-7-21-12-22-8-15)2-3-17(14)27-11-19(24)25/h2-3,6-8,12,16,18H,4-5,9-11,20H2,1H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: HWETZGKFYCZSAQ-AEFFLSMTSA-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-5-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-(pyrimidin-5-yl)phenoxyacetic acid
• 别名: (2-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]methyl}-4-pyrimidin-5-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1633701
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5923986
• LogD (pH = 7.4): -2.2777822
• Log P: -2.192545
• 摩尔折射率: 100.1791 cm^3
• 极化性: 40.26071 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: -0.62
• LOG S: -3.46
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 7