3-[(3R,4S)-4-(dimethylamino)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid

• ChemBase编号: 751397
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N(C)C
• InChI: InChI=1S/C19H28N2O4/c1-20(2)17-9-10-21(13-15(17)7-8-19(23)24)18(22)12-14-5-4-6-16(11-14)25-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3,(H,23,24)/t15-,17+/m1/s1
• InChIKey: GOCRSTPDMUWFSF-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2100916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5796427
• LogD (pH = 7.4): -1.5629584
• Log P: -1.5626707
• 摩尔折射率: 96.1793 cm^3
• 极化性: 37.470158 Å^3
• 极化表面积: 70.08 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: 1.48
• LOG S: -3.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7