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

• ChemBase编号: 562384
• 分子式: C23H33ClN4O3
• 平均质量: 448.98612
• 单一同位素质量: 448.22411862
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H33ClN4O3/c1-16-20(23(24)27(2)26-16)15-28-11-5-6-17(14-28)7-10-22(29)25-13-18-8-9-19(30-3)12-21(18)31-4/h8-9,12,17H,5-7,10-11,13-15H2,1-4H3,(H,25,29)
• InChIKey: BOCDJFUHENGPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.573757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19484034
• LogD (pH = 7.4): 1.9079423
• Log P: 2.4030268
• 摩尔折射率: 134.6404 cm^3
• 极化性: 47.625893 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: 3.22
• LOG S: -4.51
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7