3-[(3R,4S)-4-(dimethylamino)-1-[(naphthalen-1-yl)carbamoyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 730604
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-23(2)19-12-13-24(14-16(19)10-11-20(25)26)21(27)22-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,16,19H,10-14H2,1-2H3,(H,22,27)(H,25,26)/t16-,19+/m1/s1
• InChIKey: RSJGYBCJGWTIIC-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[(naphthalen-1-yl)carbamoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[(naphthalen-1-yl)carbamoyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-naphthylamino)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.230134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35993782
• LogD (pH = 7.4): -0.34244344
• Log P: -0.34217098
• 摩尔折射率: 106.5762 cm^3
• 极化性: 41.73008 Å^3
• 极化表面积: 72.88 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5