(3S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 672619
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(Oc2ccccc2)ccc1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c25-22-17-23(16-21(22)24-12-5-2-6-13-24)15-18-8-7-11-20(14-18)26-19-9-3-1-4-10-19/h1,3-4,7-11,14,21-22,25H,2,5-6,12-13,15-17H2/t21-,22-/m0/s1
• InChIKey: HPWWKMASVUTTPB-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(3-phenoxyphenyl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3-phenoxybenzyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.1850395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18575346
• LogD (pH = 7.4): 1.7263451
• Log P: 3.5418477
• 摩尔折射率: 104.6663 cm^3
• 极化性: 41.30743 Å^3
• 极化表面积: 35.94 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: 3.5
• LOG S: -3.75
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5