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

• ChemBase编号: 711430
• 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/c2cc(Cl)ccc2)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/c1cccc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-21-9-11-22(12-10-21)17-7-8-23(14-18(17)24)19(25)6-5-15-3-2-4-16(20)13-15/h2-6,13,17-18,24H,7-12,14H2,1H3/b6-5+/t17-,18-/m1/s1
• InChIKey: HPHCVIDUMODBIQ-PJHKVULZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-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-(3-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-(3-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: 39.386967 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