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

• ChemBase编号: 852769
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)Cn1ccc(n1)C
• InChI: InChI=1S/C25H36N4O2/c1-20-6-3-4-7-23(20)17-27-12-10-22(11-13-27)16-28(18-24-8-5-15-31-24)25(30)19-29-14-9-21(2)26-29/h3-4,6-7,9,14,22,24H,5,8,10-13,15-19H2,1-2H3
• InChIKey: SHRRGLBFMLNQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-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): -0.4985805
• LogD (pH = 7.4): 0.9865474
• Log P: 2.7947593
• 摩尔折射率: 135.4307 cm^3
• 极化性: 48.005825 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: 3.94
• LOG S: -3.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8