N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 845092
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)CCc1ccccc1OC
• InChI: InChI=1S/C27H32N4O5/c1-34-22-8-10-23(11-9-22)36-24-13-15-30(16-14-24)27(33)19-31-18-21(17-28-31)29-26(32)12-7-20-5-3-4-6-25(20)35-2/h3-6,8-11,17-18,24H,7,12-16,19H2,1-2H3,(H,29,32)
• InChIKey: YOABKAILUPPTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(1-{2-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(1-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.825082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.372969
• LogD (pH = 7.4): 2.3729706
• Log P: 2.3729863
• 摩尔折射率: 147.7581 cm^3
• 极化性: 52.14672 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.61
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 8