1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 528737
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)C#Cc2ccccc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-20-11-13-21(14-12-20)17-9-10-22(15-18(17)23)19(24)8-7-16-5-3-2-4-6-16/h2-6,17-18,23H,9-15H2,1H3/t17-,18-/m1/s1
• InChIKey: CBDZSZHJTMORCD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-(3-phenyl-2-propynoyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.203122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6775655
• LogD (pH = 7.4): 0.09705183
• Log P: 0.97624433
• 摩尔折射率: 92.6622 cm^3
• 极化性: 36.583687 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3