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

• ChemBase编号: 524267
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N(C(=O)COc1ccccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)COc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-23-8-5-6-10-26(23)21-30-16-13-24(14-17-30)19-31(20-25-9-7-15-29-18-25)28(32)22-33-27-11-3-2-4-12-27/h2-12,15,18,24H,13-14,16-17,19-22H2,1H3
• InChIKey: FHDGHDCGIAUWAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540047
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.80134225
• LogD (pH = 7.4): 2.3568592
• Log P: 4.1660695
• 摩尔折射率: 132.6 cm^3
• 极化性: 51.502 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.37
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9