3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 840429
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO)c1c(ncnc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1cncnc1C
• InChI: InChI=1S/C19H31N5O2/c1-15-17(12-20-14-21-15)19(26)24-6-5-18(16(13-24)4-3-11-25)23-9-7-22(2)8-10-23/h12,14,16,18,25H,3-11,13H2,1-2H3/t16-,18+/m1/s1
• InChIKey: ILVWUKRSLCNCSV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(4-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}propan-1-ol

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): -3.8288732
• LogD (pH = 7.4): -2.166995
• Log P: -0.715194
• 摩尔折射率: 103.2339 cm^3
• 极化性: 39.303383 Å^3
• 极化表面积: 72.8 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: -1.9
• LOG S: -1.52
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5