(3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 393008
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(N2C[C@H]([C@H](N3CCN(CC3)C)CC2)O)nc(c(cn1)C)CC
• Canonical SMILES: CCc1nc(ncc1C)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N5O/c1-4-14-13(2)11-18-17(19-14)22-6-5-15(16(23)12-22)21-9-7-20(3)8-10-21/h11,15-16,23H,4-10,12H2,1-3H3/t15-,16-/m1/s1
• InChIKey: SPVDOPCBHUVPJJ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-ethyl-5-methyl-2-pyrimidinyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3276783
• LogD (pH = 7.4): 0.4524582
• Log P: 1.3655238
• 摩尔折射率: 93.9548 cm^3
• 极化性: 35.677807 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.55
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3