(3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

• ChemBase编号: 772639
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H26N4O2/c1-19(25)7-9-23(13-16(19)11-15-5-3-2-4-6-15)18-12-17(20-8-10-24)21-14-22-18/h2-6,12,14,16,24-25H,7-11,13H2,1H3,(H,20,21,22)/t16-,19+/m0/s1
• InChIKey: ZTJLMNLUVUFQAK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.643875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.36785474
• LogD (pH = 7.4): 1.630688
• Log P: 1.785703
• 摩尔折射率: 101.7389 cm^3
• 极化性: 37.412567 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.25
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 6