(3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 380520
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1([C@H]2[C@@H](CN(CC3=Cc4c(OC3)ccc(c4)Cl)CC2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-22-6-8-24(9-7-22)18-4-5-23(13-19(18)25)12-15-10-16-11-17(21)2-3-20(16)26-14-15/h2-3,10-11,18-19,25H,4-9,12-14H2,1H3/t18-,19-/m1/s1
• InChIKey: OYGIGBNSBLZDLD-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0029893
• LogD (pH = 7.4): 0.19939752
• Log P: 1.6357299
• 摩尔折射率: 106.581 cm^3
• 极化性: 41.487747 Å^3
• 极化表面积: 39.18 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: 1.44
• LOG S: -1.06
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 3