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

• ChemBase编号: 588559
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)NCc2ccccc2)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)NCc1ccccc1
• InChI: InChI=1S/C21H32N4O3/c1-23-11-13-24(14-12-23)19-9-10-25(16-18(19)7-8-20(26)27)21(28)22-15-17-5-3-2-4-6-17/h2-6,18-19H,7-16H2,1H3,(H,22,28)(H,26,27)/t18-,19+/m1/s1
• InChIKey: UUBNBCOVRSYEDZ-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0418367
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7854338
• LogD (pH = 7.4): -1.7862241
• Log P: -1.7772491
• 摩尔折射率: 109.2303 cm^3
• 极化性: 42.40497 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.63
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6