(3R,4R)-4-cyclopropyl-3-methyl-1-[(4-phenoxyphenyl)methyl]piperidin-4-ol

• ChemBase编号: 529514
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: [C@@]1(C2CC2)([C@@H](CN(CC1)Cc1ccc(Oc2ccccc2)cc1)C)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-17-15-23(14-13-22(17,24)19-9-10-19)16-18-7-11-21(12-8-18)25-20-5-3-2-4-6-20/h2-8,11-12,17,19,24H,9-10,13-16H2,1H3/t17-,22+/m1/s1
• InChIKey: XZFXHCFWSPKYRG-VGSWGCGISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(4-phenoxyphenyl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-3-methyl-1-[(4-phenoxyphenyl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-3-methyl-1-(4-phenoxybenzyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.281101
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.83846074
• LogD (pH = 7.4): 2.518737
• Log P: 3.9166589
• 摩尔折射率: 100.8138 cm^3
• 极化性: 39.784935 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.32
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5