(3S,4S)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 731991
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2c(OC3CCCC3)cccc2)C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C20H32N2O2/c1-21(2)13-16-11-12-22(15-19(16)23)14-17-7-3-6-10-20(17)24-18-8-4-5-9-18/h3,6-7,10,16,18-19,23H,4-5,8-9,11-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: NYXJSCVAOIGFOJ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.537033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3601418
• LogD (pH = 7.4): -0.23012306
• Log P: 2.5657332
• 摩尔折射率: 99.0089 cm^3
• 极化性: 39.009346 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6