1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 701424
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC=C(CC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCC(=CC1)C
• InChI: InChI=1S/C18H23N3O/c1-15-6-10-20(11-7-15)13-16-4-5-18(22-2)17(12-16)14-21-9-3-8-19-21/h3-6,8-9,12H,7,10-11,13-14H2,1-2H3
• InChIKey: VNXZOARSZAWHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10258123
• LogD (pH = 7.4): 1.875654
• Log P: 2.7970178
• 摩尔折射率: 101.9665 cm^3
• 极化性: 34.464226 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.61
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5