(2E)-3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one

• ChemBase编号: 828643
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-21-10-12-22(13-11-21)17-8-9-23(14-18(17)24)19(25)7-4-15-2-5-16(20)6-3-15/h2-7,17-18,24H,8-14H2,1H3/b7-4+/t17-,18-/m1/s1
• InChIKey: FEHLCWNJRUBHLU-DSCOKBBTSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
• 别名: (3R*,4R*)-1-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1873984
• LogD (pH = 7.4): 0.58254343
• Log P: 1.5641714
• 摩尔折射率: 102.0786 cm^3
• 极化性: 39.385345 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: 1.22
• LOG S: -2.27
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 3