3-[(3R,4S)-1-[4-(aminomethyl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 351410
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)c2ccc(cc2)CN)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H32N4O3/c1-23-10-12-24(13-11-23)19-8-9-25(15-18(19)6-7-20(26)27)21(28)17-4-2-16(14-22)3-5-17/h2-5,18-19H,6-15,22H2,1H3,(H,26,27)/t18-,19+/m1/s1
• InChIKey: HTVAIPYLPPNQCG-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8486843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0349793
• LogD (pH = 7.4): -3.3524873
• Log P: -2.2719362
• 摩尔折射率: 110.1882 cm^3
• 极化性: 42.573444 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.28
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 6