3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 426689
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)c2ncccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-21-10-12-22(13-11-21)18-7-9-23(15-16(18)5-4-14-24)19(25)17-6-2-3-8-20-17/h2-3,6,8,16,18,24H,4-5,7,9-15H2,1H3/t16-,18+/m1/s1
• InChIKey: YKPJCLOGFQLEGM-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(pyridine-2-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylcarbonyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8686981
• LogD (pH = 7.4): -1.2069217
• Log P: 0.24512412
• 摩尔折射率: 99.4492 cm^3
• 极化性: 38.4241 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.99
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5