(1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(2-methylpropyl)piperidin-3-yl)methanol

• ChemBase编号: 348286
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: c1(c(nn(c1)CC=C)C)CN1CC(CC(C)C)(CO)CCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCCC(C1)(CO)CC(C)C)C
• InChI: InChI=1S/C18H31N3O/c1-5-8-21-12-17(16(4)19-21)11-20-9-6-7-18(13-20,14-22)10-15(2)3/h5,12,15,22H,1,6-11,13-14H2,2-4H3
• InChIKey: SVSVOCATACTUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-3-(2-methylpropyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-3-(2-methylpropyl)piperidin-3-yl)methanol
• 别名: {1-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-isobutylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070809
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25616547
• LogD (pH = 7.4): 1.4763424
• Log P: 2.6938477
• 摩尔折射率: 103.7953 cm^3
• 极化性: 35.858383 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.8
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7