(4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 533052
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1([C@](CCN(C1)Cc1cc(OCc2ncccc2)ccc1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C22H30N2O3/c1-21(2)16-24(12-10-22(21,25)17-26-3)14-18-7-6-9-20(13-18)27-15-19-8-4-5-11-23-19/h4-9,11,13,25H,10,12,14-17H2,1-3H3/t22-/m1/s1
• InChIKey: HFSXGHLRWLJQJK-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-ol
• 别名: (4S*)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(pyridin-2-ylmethoxy)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3238822
• LogD (pH = 7.4): 1.4437591
• Log P: 2.511772
• 摩尔折射率: 106.4141 cm^3
• 极化性: 42.060925 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.31
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 7