(3S,4S)-1-{[4-(cyclopentyloxy)phenyl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 602576
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C18H27NO3/c1-18(21)10-11-19(13-17(18)20)12-14-6-8-16(9-7-14)22-15-4-2-3-5-15/h6-9,15,17,20-21H,2-5,10-13H2,1H3/t17-,18-/m0/s1
• InChIKey: NORZGASVBRFXFA-ROUUACIJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5147263
• LogD (pH = 7.4): 1.255705
• Log P: 2.0200148
• 摩尔折射率: 86.9367 cm^3
• 极化性: 34.405704 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.41
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4