(4S)-4-(methoxymethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 765088
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: C1([C@](CCN(C1)Cc1cnc(nc1)COC)(O)COC)(C)C
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@](C(C1)(C)C)(O)COC
• InChI: InChI=1S/C16H27N3O3/c1-15(2)11-19(6-5-16(15,20)12-22-4)9-13-7-17-14(10-21-3)18-8-13/h7-8,20H,5-6,9-12H2,1-4H3/t16-/m1/s1
• InChIKey: HFQCQZVCVVSYFG-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3,3-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.548406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7710364
• LogD (pH = 7.4): -0.099311985
• Log P: 0.3008732
• 摩尔折射率: 85.7595 cm^3
• 极化性: 33.44292 Å^3
• 极化表面积: 67.71 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: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.02
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 6