N-cyclopropyl-3-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 770744
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NC2CC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)CCC(=O)NC1CC1
• InChI: InChI=1S/C22H30N4O2/c1-28-21-5-3-2-4-20(21)26-16-18(14-23-26)15-25-12-10-17(11-13-25)6-9-22(27)24-19-7-8-19/h2-5,14,16-17,19H,6-13,15H2,1H3,(H,24,27)
• InChIKey: HECOCJBNLKRLCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.678616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44006026
• LogD (pH = 7.4): 1.3120009
• Log P: 2.4313686
• 摩尔折射率: 110.9137 cm^3
• 极化性: 43.301846 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7