3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 756237
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(occ3)cc2)CCC(=O)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H31N3O3/c1-23-9-11-25(12-10-23)20-6-8-24(16-19(20)3-5-22(26)27)15-17-2-4-21-18(14-17)7-13-28-21/h2,4,7,13-14,19-20H,3,5-6,8-12,15-16H2,1H3,(H,26,27)/t19-,20+/m1/s1
• InChIKey: WXERAYSYFRYLSC-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.092204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.997443
• LogD (pH = 7.4): -1.2601488
• Log P: -0.86483705
• 摩尔折射率: 110.2268 cm^3
• 极化性: 44.12079 Å^3
• 极化表面积: 60.16 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.5
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 6