3-[(3R,4S)-4-(dimethylamino)-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 690702
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1C[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)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O3/c1-23(2)18-11-12-25(14-16(18)9-10-20(26)27)21(28)17-13-19(24(3)22-17)15-7-5-4-6-8-15/h4-8,13,16,18H,9-12,14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: AXSNQQMGCYEDGD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(1-methyl-5-phenylpyrazole-3-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9151132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.012691
• LogD (pH = 7.4): -1.0046182
• Log P: -1.0041572
• 摩尔折射率: 119.2098 cm^3
• 极化性: 42.403126 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.5
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6