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

• ChemBase编号: 793963
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)COCc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)C(=O)COCc1ccccc1
• InChI: InChI=1S/C22H33N3O4/c1-23-11-13-24(14-12-23)20-9-10-25(15-19(20)7-8-22(27)28)21(26)17-29-16-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,27,28)/t19-,20+/m1/s1
• InChIKey: XEHWNXDJPWIQIV-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9210443
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8480173
• LogD (pH = 7.4): -1.8510776
• Log P: -1.8418198
• 摩尔折射率: 112.1103 cm^3
• 极化性: 43.804226 Å^3
• 极化表面积: 73.32 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: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.19
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8