methyl 5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-hydroxybenzoate

• ChemBase编号: 763763
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(=O)OC)c(ccc(c1)CN1CC(CN(C)C)(O)CCC1)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H26N2O4/c1-18(2)11-17(22)7-4-8-19(12-17)10-13-5-6-15(20)14(9-13)16(21)23-3/h5-6,9,20,22H,4,7-8,10-12H2,1-3H3
• InChIKey: MXICGIAMGLGKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-hydroxybenzoate
• IUPAC传统名: methyl 5-({3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)-2-hydroxybenzoate
• 别名: methyl 5-({3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}methyl)-2-hydroxybenzoate

理论计算性质

JChem

• Acid pKa: 9.870494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3013053
• LogD (pH = 7.4): -0.05970008
• Log P: 1.4065301
• 摩尔折射率: 90.0191 cm^3
• 极化性: 34.874237 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -1.22
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6