N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 600861
• 分子式: C29H38N2O2
• 平均质量: 446.62422
• 单一同位素质量: 446.29332847
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H38N2O2/c1-22-6-4-7-24(16-22)17-29(32)31(21-28-10-5-15-33-28)20-23-11-13-30(14-12-23)27-18-25-8-2-3-9-26(25)19-27/h2-4,6-9,16,23,27-28H,5,10-15,17-21H2,1H3
• InChIKey: ZUSLAKGCMJKJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(3-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-(3-methylphenyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3924351
• LogD (pH = 7.4): 2.6585205
• Log P: 4.783611
• 摩尔折射率: 134.8936 cm^3
• 极化性: 52.259182 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7