2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 313344
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1ncccc1O
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H30N4O3/c1-21-9-11-22(12-10-21)16-6-8-23(14-15(16)4-3-13-24)19(26)18-17(25)5-2-7-20-18/h2,5,7,15-16,24-25H,3-4,6,8-14H2,1H3/t15-,16+/m1/s1
• InChIKey: NEACAADOASIHHS-CVEARBPZSA-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]pyridin-3-ol
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.460185
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0609605
• LogD (pH = 7.4): -0.4962539
• Log P: -0.30489436
• 摩尔折射率: 101.4301 cm^3
• 极化性: 39.0439 Å^3
• 极化表面积: 80.14 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: 2
• Log P: -0.58
• LOG S: -2.66
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5