(3R,4R)-4-cyclopropyl-1-[6-(methoxymethyl)pyrimidin-4-yl]-3-methylpiperidin-4-ol

• ChemBase编号: 848839
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(c2cc(ncn2)COC)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: COCc1ncnc(c1)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C15H23N3O2/c1-11-8-18(6-5-15(11,19)12-3-4-12)14-7-13(9-20-2)16-10-17-14/h7,10-12,19H,3-6,8-9H2,1-2H3/t11-,15+/m1/s1
• InChIKey: SEWLSCYPDZMALE-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1986325
• LogD (pH = 7.4): 1.2110538
• Log P: 1.2112147
• 摩尔折射率: 78.4816 cm^3
• 极化性: 29.790674 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.94
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4