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

• ChemBase编号: 724329
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)/C=C/c2ccc(Cl)cc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)/C=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-15-4-1-14(2-5-15)3-6-19(25)22-12-9-17(18(24)13-22)21-10-7-16(23)8-11-21/h1-6,16-18,23-24H,7-13H2/b6-3+/t17-,18-/m1/s1
• InChIKey: BWEQUTYHOJPRMC-YNDRMARASA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-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-hydroxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
• 别名: (3'R*,4'R*)-1'-[(2E)-3-(4-chlorophenyl)-2-propenoyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.160704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9760064
• LogD (pH = 7.4): -0.26483744
• Log P: 1.0351115
• 摩尔折射率: 99.7528 cm^3
• 极化性: 38.491135 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.1
• LOG S: -3.42
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3