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

• ChemBase编号: 590219
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(nc(cc1)C)CC(=O)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)Cn1ccc(n1)C
• InChI: InChI=1S/C26H33N5O/c1-21-6-3-4-8-25(21)19-29-13-10-23(11-14-29)17-30(18-24-7-5-12-27-16-24)26(32)20-31-15-9-22(2)28-31/h3-9,12,15-16,23H,10-11,13-14,17-20H2,1-2H3
• InChIKey: BMUCFBBYVZTORM-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-2-(3-methylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48264235
• LogD (pH = 7.4): 1.0737495
• Log P: 2.882971
• 摩尔折射率: 139.6317 cm^3
• 极化性: 49.37773 Å^3
• 极化表面积: 54.26 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: 3.18
• LOG S: -3.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8