3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)but-2-enamide

• ChemBase编号: 591819
• 分子式: C25H33N3O
• 平均质量: 391.54902
• 单一同位素质量: 391.26236269
• SMILES: C(=O)(N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1)C=C(C)C
• Canonical SMILES: CC(=CC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H33N3O/c1-20(2)15-25(29)28(18-23-8-6-12-26-16-23)17-22-10-13-27(14-11-22)19-24-9-5-4-7-21(24)3/h4-9,12,15-16,22H,10-11,13-14,17-19H2,1-3H3
• InChIKey: IDKVLKBPIXUTAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)but-2-enamide
• IUPAC传统名: 3-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)but-2-enamide
• 别名: 3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.67073625
• LogD (pH = 7.4): 2.2262452
• Log P: 4.035455
• 摩尔折射率: 121.2411 cm^3
• 极化性: 46.527588 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.01
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7