(4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 404602
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(c2cc(C3CC3)ncn2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C16H25N3O2/c1-15(2)9-19(7-6-16(15,20)10-21-3)14-8-13(12-4-5-12)17-11-18-14/h8,11-12,20H,4-7,9-10H2,1-3H3/t16-/m1/s1
• InChIKey: NUQNBOTZXBMLQW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(6-cyclopropylpyrimidin-4-yl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.512173
• LogD (pH = 7.4): 1.8240016
• Log P: 1.8299311
• 摩尔折射率: 82.8718 cm^3
• 极化性: 31.555336 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: 1.65
• LOG S: -2.73
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4