3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 330181
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)NCc2ccc(cc2)C)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)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H34N4O3/c1-17-3-5-18(6-4-17)15-23-22(29)26-10-9-20(19(16-26)7-8-21(27)28)25-13-11-24(2)12-14-25/h3-6,19-20H,7-16H2,1-2H3,(H,23,29)(H,27,28)/t19-,20+/m1/s1
• InChIKey: TYDJLGNDYGHTPD-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{[(4-methylphenyl)methyl]carbamoyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-{[(4-methylbenzyl)amino]carbonyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.0503917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2721598
• LogD (pH = 7.4): -1.2727121
• Log P: -1.2638118
• 摩尔折射率: 114.2715 cm^3
• 极化性: 44.16784 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: 1.16
• LOG S: -3.12
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6