3-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 504602
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CCC(CCC(=O)NCCOC)CC1)OC
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C23H34N4O3/c1-29-15-11-24-23(28)7-5-19-8-13-26(14-9-19)17-20-4-6-22(30-2)21(16-20)18-27-12-3-10-25-27/h3-4,6,10,12,16,19H,5,7-9,11,13-15,17-18H2,1-2H3,(H,24,28)
• InChIKey: DZSTVZGNUALREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: N-(2-methoxyethyl)-3-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.868069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1169949
• LogD (pH = 7.4): 0.5499448
• Log P: 1.9853432
• 摩尔折射率: 129.9003 cm^3
• 极化性: 45.802227 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.66
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9