5-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid

• ChemBase编号: 761945
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(oc(cc1)COc1ccc(CN(CC2N(C)CCCC2)C)cc1)C(=O)O
• Canonical SMILES: CN(CC1CCCCN1C)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-22(14-17-5-3-4-12-23(17)2)13-16-6-8-18(9-7-16)26-15-19-10-11-20(27-19)21(24)25/h6-11,17H,3-5,12-15H2,1-2H3,(H,24,25)
• InChIKey: VYCKLCPPCXEONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid
• IUPAC传统名: 5-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxymethyl]furan-2-carboxylic acid
• 别名: 5-{[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxy]methyl}-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1108036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.013638314
• LogD (pH = 7.4): 0.30880496
• Log P: 0.30661184
• 摩尔折射率: 105.0324 cm^3
• 极化性: 40.53003 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 8