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

• ChemBase编号: 771354
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C24H34N4O3/c1-30-21-7-5-19(6-8-21)24-20(15-26-27-24)17-28-12-10-18(11-13-28)4-9-23(29)25-16-22-3-2-14-31-22/h5-8,15,18,22H,2-4,9-14,16-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: XFDFUDQYBQYBSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6069206
• LogD (pH = 7.4): 0.9432982
• Log P: 2.6358342
• 摩尔折射率: 122.0471 cm^3
• 极化性: 48.348812 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.77
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8