(3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase编号: 840646
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(c(nn(c1)CC)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C22H27N3O/c1-3-25-14-20(16(2)23-25)13-24-11-10-21(22(26)15-24)19-9-8-17-6-4-5-7-18(17)12-19/h4-9,12,14,21-22,26H,3,10-11,13,15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: DCBPNIIUCQROIN-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3333569
• LogD (pH = 7.4): 2.1018536
• Log P: 3.0943968
• 摩尔折射率: 117.3645 cm^3
• 极化性: 42.037354 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.74
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4