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

• ChemBase编号: 574075
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CCc1ccncc1
• InChI: InChI=1S/C18H27N3O3/c1-20(2)16-9-12-21(13-15(16)4-6-18(23)24)17(22)5-3-14-7-10-19-11-8-14/h7-8,10-11,15-16H,3-6,9,12-13H2,1-2H3,(H,23,24)/t15-,16+/m1/s1
• InChIKey: TUAZCZIKJODALI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(3-pyridin-4-ylpropanoyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.274211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.318048
• LogD (pH = 7.4): -2.179865
• Log P: -2.1814682
• 摩尔折射率: 92.1602 cm^3
• 极化性: 35.895283 Å^3
• 极化表面积: 73.74 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: 0.58
• LOG S: -0.83
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7