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

• ChemBase编号: 519974
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: N(C(=O)c1ccc(cc1)OC)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H36N2O3/c1-21-6-3-4-7-24(21)19-28-15-13-22(14-16-28)18-29(20-26-8-5-17-32-26)27(30)23-9-11-25(31-2)12-10-23/h3-4,6-7,9-12,22,26H,5,8,13-20H2,1-2H3
• InChIKey: GUQSNGNSISJFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-methoxy-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96500313
• LogD (pH = 7.4): 2.4492567
• Log P: 4.2574573
• 摩尔折射率: 129.5706 cm^3
• 极化性: 49.898937 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7