(3R,4R)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 335059
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C22H29N3O3/c1-16-3-8-21(28-16)17-4-6-18(7-5-17)22(27)25-10-9-19(20(26)15-25)24-13-11-23(2)12-14-24/h3-8,19-20,26H,9-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: RUUYIILVULVYAK-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[4-(5-methylfuran-2-yl)benzoyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[4-(5-methyl-2-furyl)benzoyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3529056
• LogD (pH = 7.4): 0.41967764
• Log P: 1.3619026
• 摩尔折射率: 110.2049 cm^3
• 极化性: 43.37214 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3