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

• ChemBase编号: 686029
• 分子式: C26H34N2O2S
• 平均质量: 438.62536
• 单一同位素质量: 438.23409934
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)Cc1sccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)Cc1cccs1
• InChI: InChI=1S/C26H34N2O2S/c29-26(17-25-8-4-14-31-25)28(19-24-7-3-13-30-24)18-20-9-11-27(12-10-20)23-15-21-5-1-2-6-22(21)16-23/h1-2,4-6,8,14,20,23-24H,3,7,9-13,15-19H2
• InChIKey: CJRDDVNUVZGURC-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}-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-2-(thiophen-2-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7918951
• LogD (pH = 7.4): 2.0579805
• Log P: 4.1830707
• 摩尔折射率: 126.7423 cm^3
• 极化性: 49.121223 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: 3.92
• LOG S: -5.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7