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

• ChemBase编号: 705077
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C22H33N3O4/c1-23-10-12-24(13-11-23)20-8-9-25(16-18(20)6-7-22(27)28)21(26)15-17-4-3-5-19(14-17)29-2/h3-5,14,18,20H,6-13,15-16H2,1-2H3,(H,27,28)/t18-,20+/m1/s1
• InChIKey: STXQLYVOZKCIQM-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.963947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7223067
• LogD (pH = 7.4): -1.7244192
• Log P: -1.7154573
• 摩尔折射率: 112.2294 cm^3
• 极化性: 43.790092 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.83
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7