(4S)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 722175
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: C1([C@](CCN(C1)Cc1cc(CN2CCCC2)c(cc1)OC)(O)C)(C)C
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H34N2O2/c1-20(2)16-23(12-9-21(20,3)24)14-17-7-8-19(25-4)18(13-17)15-22-10-5-6-11-22/h7-8,13,24H,5-6,9-12,14-16H2,1-4H3/t21-/m0/s1
• InChIKey: HHNQVWHDTCVXNI-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-3,3,4-trimethylpiperidin-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): -2.8419402
• LogD (pH = 7.4): 0.58624846
• Log P: 2.6744769
• 摩尔折射率: 104.2694 cm^3
• 极化性: 40.849358 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: 2.37
• LOG S: -2.74
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5