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

• ChemBase编号: 532653
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)NCCc2ccccc2)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)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O3/c1-24-13-15-25(16-14-24)20-10-12-26(17-19(20)7-8-21(27)28)22(29)23-11-9-18-5-3-2-4-6-18/h2-6,19-20H,7-17H2,1H3,(H,23,29)(H,27,28)/t19-,20+/m1/s1
• InChIKey: MONLWITZCSRLDV-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.024578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4964834
• LogD (pH = 7.4): -1.4977404
• Log P: -1.488619
• 摩尔折射率: 113.9853 cm^3
• 极化性: 44.24656 Å^3
• 极化表面积: 76.12 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.36
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7