2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 420087
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: n1(nc(cc1C)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C26H38N4O2/c1-20-7-4-5-8-24(20)17-28-12-10-23(11-13-28)16-29(18-25-9-6-14-32-25)26(31)19-30-22(3)15-21(2)27-30/h4-5,7-8,15,23,25H,6,9-14,16-19H2,1-3H3
• InChIKey: MLROZNBXZFTQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30065086
• LogD (pH = 7.4): 1.1860881
• Log P: 2.9943206
• 摩尔折射率: 140.5804 cm^3
• 极化性: 49.769043 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.33
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8