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

• ChemBase编号: 443141
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C(Oc1ccc(CN2CCN(Cc3ccncc3)CCC2)cc1)C)O
• Canonical SMILES: CC(C(=O)O)Oc1ccc(cc1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c1-17(21(25)26)27-20-5-3-18(4-6-20)15-23-11-2-12-24(14-13-23)16-19-7-9-22-10-8-19/h3-10,17H,2,11-16H2,1H3,(H,25,26)
• InChIKey: GKYBFZLBDKNKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9050233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.60027194
• LogD (pH = 7.4): -0.5248611
• Log P: -0.5200138
• 摩尔折射率: 105.0136 cm^3
• 极化性: 40.94175 Å^3
• 极化表面积: 65.9 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: 1.13
• LOG S: -3.63
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7