methyl 4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]butanoate

• ChemBase编号: 613574
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: N(C(=O)CCCC(=O)OC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COC(=O)CCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C26H35N3O3/c1-21-7-3-4-9-24(21)20-28-15-12-22(13-16-28)18-29(19-23-8-6-14-27-17-23)25(30)10-5-11-26(31)32-2/h3-4,6-9,14,17,22H,5,10-13,15-16,18-20H2,1-2H3
• InChIKey: GPTCWCMKUPSJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)carbamoyl]butanoate
• 别名: methyl 5-[{[1-(2-methylbenzyl)-4-piperidinyl]methyl}(3-pyridinylmethyl)amino]-5-oxopentanoate

理论计算性质

JChem

• Log P: 3.0644913
• 摩尔折射率: 126.9013 cm^3
• 极化性: 49.33674 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30023733
• LogD (pH = 7.4): 1.2552811

Provided by Chembridge

• Log P: 3.29
• LOG S: -3.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0