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

• ChemBase编号: 345223
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1[nH]cc(c1)CCC(=O)N(CC1CCN(CCc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H32N4O2/c1-25(22(27)8-7-19-15-23-24-16-19)17-18-9-12-26(13-10-18)14-11-20-5-3-4-6-21(20)28-2/h3-6,15-16,18H,7-14,17H2,1-2H3,(H,23,24)
• InChIKey: JAJGOLAYGLSKDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76890427
• LogD (pH = 7.4): 0.89229685
• Log P: 2.3430262
• 摩尔折射率: 113.3695 cm^3
• 极化性: 43.275124 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.53
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8