(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidin-4-ol

• ChemBase编号: 512565
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C22H29NO5/c1-16-12-18(13-27-17-8-6-5-7-9-17)28-19(16)20(24)23-11-10-22(25,15-26-4)21(2,3)14-23/h5-9,12,25H,10-11,13-15H2,1-4H3/t22-/m1/s1
• InChIKey: IRBUGSJOLIZFSJ-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[3-methyl-5-(phenoxymethyl)-2-furoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.546734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4982371
• LogD (pH = 7.4): 2.498237
• Log P: 2.4982371
• 摩尔折射率: 106.7319 cm^3
• 极化性: 41.080784 Å^3
• 极化表面积: 72.14 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: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.59
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 6