(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 657719
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)oc2c(c1C)ccc(c2)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C21H29N3O3/c1-14-4-5-16-15(2)20(27-19(16)12-14)21(26)24-7-6-17(18(25)13-24)23-10-8-22(3)9-11-23/h4-5,12,17-18,25H,6-11,13H2,1-3H3/t17-,18-/m1/s1
• InChIKey: DQFMEZWKVHBSOA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1143959
• LogD (pH = 7.4): 0.6598291
• Log P: 1.5608366
• 摩尔折射率: 106.3291 cm^3
• 极化性: 41.703175 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.39
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 2