(3S,4R)-3-benzyl-1-[6-(dimethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol

• ChemBase编号: 509752
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2cc(ncn2)N(C)C)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C
• InChI: InChI=1S/C19H26N4O/c1-19(24)9-10-23(18-12-17(22(2)3)20-14-21-18)13-16(19)11-15-7-5-4-6-8-15/h4-8,12,14,16,24H,9-11,13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: CDMGDLRSCAZFHO-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[6-(dimethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[6-(dimethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[6-(dimethylamino)-4-pyrimidinyl]-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.696608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7445854
• LogD (pH = 7.4): 2.9761727
• Log P: 3.1110706
• 摩尔折射率: 99.6814 cm^3
• 极化性: 36.791256 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.39
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4