2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 778122
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)9-13-7-8-18(11-15(13)19)10-12-5-3-4-6-14(12)16(20)21/h3-6,13,15,19H,7-11H2,1-2H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: DSZXNPYCKVDXBF-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(3S,4S)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl}benzoic acid
• 别名: 2-({(3S*,4S*)-4-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2079494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.758261
• LogD (pH = 7.4): -3.0633626
• Log P: -1.9522433
• 摩尔折射率: 83.3887 cm^3
• 极化性: 32.16577 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.13
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5