1-(3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 728590
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(C(=O)C)ccc2)O)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H29N3O2/c1-15(23)17-5-3-4-16(12-17)13-21-7-6-18(19(24)14-21)22-10-8-20(2)9-11-22/h3-5,12,18-19,24H,6-11,13-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: ZHFJTNBCTUSGLL-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[(3R*,4R*)-3-hydroxy-4-(4-methyl-1-piperazinyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.216951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6279783
• LogD (pH = 7.4): -0.35481626
• Log P: 0.6559211
• 摩尔折射率: 97.6018 cm^3
• 极化性: 38.062057 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: 0.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4