3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 688882
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: N1(C(=O)Cn2c(ncc2)CC)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-15-18-8-10-20(15)12-16(22)21-9-7-14(19(2)3)13(11-21)5-6-17(23)24/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,23,24)/t13-,14+/m1/s1
• InChIKey: HAJKGPLLCMQOPD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-[2-(2-ethylimidazol-1-yl)acetyl]piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.188317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6306121
• LogD (pH = 7.4): -2.793547
• Log P: -2.6619022
• 摩尔折射率: 91.4122 cm^3
• 极化性: 35.39461 Å^3
• 极化表面积: 78.67 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: 0.18
• LOG S: -3.12
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7