(3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 353824
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(nn(c1)CC=C)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: C=CCn1nc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H27N3O2/c1-4-9-23-13-17(15(2)21-23)12-22-10-8-19(20(24)14-22)16-6-5-7-18(11-16)25-3/h4-7,11,13,19-20,24H,1,8-10,12,14H2,2-3H3/t19-,20+/m0/s1
• InChIKey: ONBRFIBNJFNSDT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(3-methoxyphenyl)-1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-(3-methoxyphenyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.456743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34448296
• LogD (pH = 7.4): 1.4294665
• Log P: 2.3216908
• 摩尔折射率: 111.7916 cm^3
• 极化性: 38.677094 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.82
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6