3-[(3R,4S)-1-{2-[methyl(phenyl)amino]acetyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 771379
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)CN(c2ccccc2)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)CN(c1ccccc1)C
• InChI: InChI=1S/C22H34N4O3/c1-23-12-14-25(15-13-23)20-10-11-26(16-18(20)8-9-22(28)29)21(27)17-24(2)19-6-4-3-5-7-19/h3-7,18,20H,8-17H2,1-2H3,(H,28,29)/t18-,20+/m1/s1
• InChIKey: ICYSNDYOWISQOM-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{2-[methyl(phenyl)amino]acetyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{2-[methyl(phenyl)amino]acetyl}-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(N-methyl-N-phenylglycyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.937834
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.615981
• LogD (pH = 7.4): -1.618681
• Log P: -1.6095357
• 摩尔折射率: 114.9718 cm^3
• 极化性: 44.251797 Å^3
• 极化表面积: 67.33 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: 1
• Log P: 0.99
• LOG S: -2.98
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7