3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 738114
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C26H36N2O3/c1-19-7-4-5-8-23(19)17-27-12-10-22(11-13-27)16-28(18-24-9-6-14-30-24)26(29)25-20(2)15-21(3)31-25/h4-5,7-8,15,22,24H,6,9-14,16-18H2,1-3H3
• InChIKey: VLKZDCCJJJTZFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: 3,5-dimethyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.895904
• LogD (pH = 7.4): 2.3801575
• Log P: 4.188358
• 摩尔折射率: 125.6892 cm^3
• 极化性: 47.776833 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.57
• LOG S: -4.26
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7