N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 417006
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n[nH]c(c1)C)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H32N4O2/c1-4-26(22(27)21-13-17(2)23-24-21)16-19-8-6-11-25(15-19)12-10-18-7-5-9-20(14-18)28-3/h5,7,9,13-14,19H,4,6,8,10-12,15-16H2,1-3H3,(H,23,24)
• InChIKey: ARRCMEOLHKTMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-5-methyl-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.908865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20156598
• LogD (pH = 7.4): 1.4643003
• Log P: 2.9020686
• 摩尔折射率: 114.1446 cm^3
• 极化性: 42.989033 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.96
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6