2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one

• ChemBase编号: 447656
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(=O)cc(o1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C20H31N3O4/c1-15-12-17(25)13-19(27-15)20(26)23-6-5-18(16(14-23)4-3-11-24)22-9-7-21(2)8-10-22/h12-13,16,18,24H,3-11,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: UJQDUQCLZNOPOD-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-6-methylpyran-4-one
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9196537
• LogD (pH = 7.4): -1.1530595
• Log P: -0.13300374
• 摩尔折射率: 107.7238 cm^3
• 极化性: 40.557457 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.43
• LOG S: -2.04
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 5