3-[(3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 626185
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C/C=C/c2ccc(cc2)OC)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-24-14-16-26(17-15-24)22-11-13-25(18-20(22)7-10-23(27)28)12-3-4-19-5-8-21(29-2)9-6-19/h3-6,8-9,20,22H,7,10-18H2,1-2H3,(H,27,28)/b4-3+/t20-,22+/m1/s1
• InChIKey: OQXVPPHYPWZGJB-HMGUJAMWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 1.8561456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.596869
• LogD (pH = 7.4): -0.8880191
• Log P: -0.6127284
• 摩尔折射率: 118.1675 cm^3
• 极化性: 45.777 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -5.79
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8