(3S,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

• ChemBase编号: 510661
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C20H27N3O2/c1-22-20(14-6-7-14)16(11-21-22)12-23-9-8-18(19(24)13-23)15-4-3-5-17(10-15)25-2/h3-5,10-11,14,18-19,24H,6-9,12-13H2,1-2H3/t18-,19+/m0/s1
• InChIKey: GEZHGXGXNNKIDS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol
• 别名: (3S*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.456745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6922221
• LogD (pH = 7.4): 1.0747931
• Log P: 2.0824013
• 摩尔折射率: 110.3805 cm^3
• 极化性: 38.107655 Å^3
• 极化表面积: 50.52 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: 2.17
• LOG S: -2.54
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5