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

• ChemBase编号: 772601
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2c(OCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-16-13-18(7-8-21-16)23-10-4-9-22(11-12-23)14-17-5-2-3-6-19(17)26-15-20(24)25/h2-3,5-8,13H,4,9-12,14-15H2,1H3,(H,24,25)
• InChIKey: QFOHEYIRYXMDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5590625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0831738
• LogD (pH = 7.4): -0.744791
• Log P: -0.085494354
• 摩尔折射率: 100.9971 cm^3
• 极化性: 38.638912 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: 2.17
• LOG S: -5.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6