(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 351254
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cn1)c1occc1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)9-16-13-22(7-6-19(16,3)23)12-15-10-20-18(21-11-15)17-5-4-8-24-17/h4-5,8,10-11,14,16,23H,6-7,9,12-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: IYVBFOGYRJIGKS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46081105
• LogD (pH = 7.4): 1.3083746
• Log P: 2.5118625
• 摩尔折射率: 105.5965 cm^3
• 极化性: 37.366524 Å^3
• 极化表面积: 62.39 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: 2.24
• LOG S: -2.51
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5