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

• ChemBase编号: 462615
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCC(CC1)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C22H35N3O3/c1-23(2)21-11-14-25(16-17(21)7-8-22(26)27)18-9-12-24(13-10-18)19-5-4-6-20(15-19)28-3/h4-6,15,17-18,21H,7-14,16H2,1-3H3,(H,26,27)/t17-,21+/m1/s1
• InChIKey: LMDOACFHQYEYLW-UTKZUKDTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.454656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2810764
• LogD (pH = 7.4): -1.4799483
• Log P: -0.7647479
• 摩尔折射率: 113.1358 cm^3
• 极化性: 43.715187 Å^3
• 极化表面积: 56.25 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: 2.38
• LOG S: -6.14
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7