4-({1-[(2-methylphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 365428
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(Cc3c(C)cccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccc1C)NCc1ccccn1
• InChI: InChI=1S/C26H29N3O2/c1-20-6-2-3-7-22(20)19-29-16-13-25(14-17-29)31-24-11-9-21(10-12-24)26(30)28-18-23-8-4-5-15-27-23/h2-12,15,25H,13-14,16-19H2,1H3,(H,28,30)
• InChIKey: YNMVQGAQELWFGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6250913
• LogD (pH = 7.4): 2.3110662
• Log P: 3.7428641
• 摩尔折射率: 123.5347 cm^3
• 极化性: 47.58806 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.896722

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7