2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 494616
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ccc(OC(C(=O)O)C)cc2)CCC1
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C21H27N3O3/c1-16-14-22-9-8-20(16)24-11-3-10-23(12-13-24)15-18-4-6-19(7-5-18)27-17(2)21(25)26/h4-9,14,17H,3,10-13,15H2,1-2H3,(H,25,26)
• InChIKey: SORKNUWCAKBBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(4-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(4-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2507784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6939282
• LogD (pH = 7.4): 0.5820105
• Log P: 1.3375499
• 摩尔折射率: 105.9407 cm^3
• 极化性: 40.47879 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -6.12
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6