N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 822859
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(n(nc1)C)C)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H34N4O3/c1-17-20(14-25-26(17)2)16-27-11-5-6-18(15-27)7-10-23(28)24-13-19-8-9-21(29-3)12-22(19)30-4/h8-9,12,14,18H,5-7,10-11,13,15-16H2,1-4H3,(H,24,28)
• InChIKey: RYHUDIVQIKIBJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.205021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78675383
• LogD (pH = 7.4): 0.9489279
• Log P: 2.1521626
• 摩尔折射率: 130.3927 cm^3
• 极化性: 45.70589 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: 2.29
• LOG S: -3.95
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7