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

• ChemBase编号: 414046
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)OC)C[C@H]([C@H](CC1)N(C)C)CCC(=O)O
• Canonical SMILES: COc1cc(CCC(=O)N2CC[C@@H]([C@@H](C2)CCC(=O)O)N(C)C)ccc1C
• InChI: InChI=1S/C21H32N2O4/c1-15-5-6-16(13-19(15)27-4)7-9-20(24)23-12-11-18(22(2)3)17(14-23)8-10-21(25)26/h5-6,13,17-18H,7-12,14H2,1-4H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: NKOBPZHDSPHRAW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.38087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6297348
• LogD (pH = 7.4): -0.60486835
• Log P: -0.6047497
• 摩尔折射率: 105.8215 cm^3
• 极化性: 41.072918 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 8