(3S,4S)-4-methyl-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 600192
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(c(n(nc1)CC=C)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: C=CCn1ncc(c1C)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H23N3O2/c1-4-6-17-11(2)12(8-15-17)9-16-7-5-14(3,19)13(18)10-16/h4,8,13,18-19H,1,5-7,9-10H2,2-3H3/t13-,14-/m0/s1
• InChIKey: DKYRUFATVINMQW-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1384525
• LogD (pH = 7.4): -0.39806244
• Log P: 0.18165536
• 摩尔折射率: 87.2761 cm^3
• 极化性: 29.107275 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -0.26
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4