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

• ChemBase编号: 757367
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: [C@@H]1([C@H](CCN(C1)Cc1cc(C(=O)O)ccc1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H26N2O4/c1-19(2)16-8-9-20(12-15(16)6-7-17(21)22)11-13-4-3-5-14(10-13)18(23)24/h3-5,10,15-16H,6-9,11-12H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1
• InChIKey: NGVKNZZGSXCCAE-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4471574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5496886
• LogD (pH = 7.4): -3.8194993
• Log P: -3.5431058
• 摩尔折射率: 92.5918 cm^3
• 极化性: 35.752396 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.55
• LOG S: -5.03
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7