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

• ChemBase编号: 566235
• 分子式: C21H31F2N3O2
• 平均质量: 395.4865464
• 单一同位素质量: 395.23843369
• SMILES: N1(C[C@H]([C@H](CC1)N(C)C)CCC(=O)O)C1CCN(c2cc(c(cc2)F)F)CC1
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N(C)C)C1CCN(CC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O2/c1-24(2)20-9-12-26(14-15(20)3-6-21(27)28)16-7-10-25(11-8-16)17-4-5-18(22)19(23)13-17/h4-5,13,15-16,20H,3,6-12,14H2,1-2H3,(H,27,28)/t15-,20+/m1/s1
• InChIKey: WDAHLOUIQVPNHW-QRWLVFNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4312935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6316264
• LogD (pH = 7.4): -0.85908204
• Log P: -0.30280006
• 摩尔折射率: 107.1054 cm^3
• 极化性: 40.556545 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.57
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6