2-[4-({methyl[(1-methylpiperidin-2-yl)methyl]amino}methyl)phenoxy]acetic acid

• ChemBase编号: 634000
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(CN(Cc2ccc(OCC(=O)O)cc2)C)CCCC1)C
• Canonical SMILES: CN(CC1CCCCN1C)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-18(12-15-5-3-4-10-19(15)2)11-14-6-8-16(9-7-14)22-13-17(20)21/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,21)
• InChIKey: SNJANYTVUBZDCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.097922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9005412
• LogD (pH = 7.4): -0.57556975
• Log P: -0.5776654
• 摩尔折射率: 86.9798 cm^3
• 极化性: 34.09106 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.35
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7