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

• ChemBase编号: 734647
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C1([C@](CCN(C1)Cc1cc(OCc2ncccc2)ccc1)(O)C)(C)C
• Canonical SMILES: CC1(C)CN(CC[C@]1(C)O)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H28N2O2/c1-20(2)16-23(12-10-21(20,3)24)14-17-7-6-9-19(13-17)25-15-18-8-4-5-11-22-18/h4-9,11,13,24H,10,12,14-16H2,1-3H3/t21-/m0/s1
• InChIKey: VNSGEMSGAWUVSA-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06499691
• LogD (pH = 7.4): 1.667883
• Log P: 2.9155552
• 摩尔折射率: 100.1192 cm^3
• 极化性: 39.53837 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.56
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5