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

• ChemBase编号: 363977
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C19H29N3O3/c1-20(2)16-7-5-6-14(12-16)19(25)22-11-10-17(21(3)4)15(13-22)8-9-18(23)24/h5-7,12,15,17H,8-11,13H2,1-4H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: QDHSBIPBSVFSHA-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3436484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3027881
• LogD (pH = 7.4): -1.277609
• Log P: -1.2774884
• 摩尔折射率: 100.0933 cm^3
• 极化性: 37.71327 Å^3
• 极化表面积: 64.09 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: 0.77
• LOG S: -2.39
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 6