3-[(3R,4S)-1-{2-[4-(hydroxymethyl)phenyl]acetyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 368354
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: OCc1ccc(cc1)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(15-19(20)6-7-22(28)29)21(27)14-17-2-4-18(16-26)5-3-17/h2-5,19-20,26H,6-16H2,1H3,(H,28,29)/t19-,20+/m1/s1
• InChIKey: IIUDNORIEKFBKK-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9833007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3322783
• LogD (pH = 7.4): -2.3339324
• Log P: -2.3251138
• 摩尔折射率: 112.5821 cm^3
• 极化性: 43.7286 Å^3
• 极化表面积: 84.32 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: 2
• Log P: -0.29
• LOG S: -3.2
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 7