3-[(3R,4S)-4-(dimethylamino)-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 452970
• 分子式: C20H30FN3O3
• 平均质量: 379.4689032
• 单一同位素质量: 379.22712006
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2)C)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C20H30FN3O3/c1-22(2)18-10-11-24(13-16(18)8-9-20(26)27)19(25)14-23(3)12-15-6-4-5-7-17(15)21/h4-7,16,18H,8-14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
• InChIKey: MQDHQRMPPWXYTE-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(2-{[(2-fluorophenyl)methyl](methyl)amino}acetyl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[N-(2-fluorobenzyl)-N-methylglycyl]piperidin-3-yl}propanoic acid

理论计算性质

JChem

• 极化性: 39.831966 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 4.077718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3582754
• LogD (pH = 7.4): -1.5142738
• Log P: -1.4925508
• 摩尔折射率: 103.2522 cm^3

Provided by Chembridge

• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.66