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

• ChemBase编号: 419677
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(cn(nc1)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H32N4O3/c1-25-14-18(12-24-25)16-26-10-4-5-17(15-26)6-9-22(27)23-13-19-7-8-20(28-2)11-21(19)29-3/h7-8,11-12,14,17H,4-6,9-10,13,15-16H2,1-3H3,(H,23,27)
• InChIKey: AWZDBJKBRMHIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.267512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8157964
• LogD (pH = 7.4): 0.9518551
• Log P: 1.9526012
• 摩尔折射率: 125.243 cm^3
• 极化性: 43.943943 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7