(3S,4R)-3-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 462702
• 分子式: C19H29NO2
• 平均质量: 303.43906
• 单一同位素质量: 303.21982917
• SMILES: c1(c(cc2c(c1)CCC2)OC)CN1C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C19H29NO2/c1-4-17-13-20(9-8-19(17,2)21)12-16-10-14-6-5-7-15(14)11-18(16)22-3/h10-11,17,21H,4-9,12-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: CJNBFWGGXSCAQT-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• LogD (pH = 5.5): 0.21050616
• LogD (pH = 7.4): 1.8915867
• Log P: 3.2871854
• 摩尔折射率: 91.325 cm^3
• 极化性: 35.48102 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.709769
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.51
• LOG S: -3.4
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1