2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 642073
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-24-17-4-3-14(9-15(17)12-21-6-2-5-19-21)11-20-7-8-25-13-16(20)10-18(22)23/h2-6,9,16H,7-8,10-13H2,1H3,(H,22,23)
• InChIKey: FVKXUOBZCBSCBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.196247
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1598575
• LogD (pH = 7.4): -1.5760655
• Log P: -1.1558652
• 摩尔折射率: 104.1086 cm^3
• 极化性: 35.92415 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -4.13
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7