2-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid

• ChemBase编号: 412022
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(cc(ccc1OCC(=O)O)c1cnccc1)CN1CCC(CC1)N(C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(CC1)N(C)C)c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-23(2)19-7-10-24(11-8-19)14-18-12-16(17-4-3-9-22-13-17)5-6-20(18)27-15-21(25)26/h3-6,9,12-13,19H,7-8,10-11,14-15H2,1-2H3,(H,25,26)
• InChIKey: UNXPQKGJEGAHCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(dimethylamino)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(dimethylamino)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: (2-{[4-(dimethylamino)piperidin-1-yl]methyl}-4-pyridin-3-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3767614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2641408
• LogD (pH = 7.4): -1.1123229
• Log P: -1.0614709
• 摩尔折射率: 105.5789 cm^3
• 极化性: 42.305008 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: 1.58
• LOG S: -5.31
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7