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

• ChemBase编号: 635166
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(ccnc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cnccc1C
• InChI: InChI=1S/C20H32N4O2/c1-16-5-7-21-14-18(16)20(26)24-8-6-19(17(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5,7,14,17,19,25H,3-4,6,8-13,15H2,1-2H3/t17-,19+/m1/s1
• InChIKey: KJXKBEQIRVZWIR-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methylpyridin-3-yl)carbonyl]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): -2.7983317
• LogD (pH = 7.4): -1.1046909
• Log P: 0.37269518
• 摩尔折射率: 104.8624 cm^3
• 极化性: 40.18265 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: -1.06
• LOG S: -2.23
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5