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

• ChemBase编号: 500937
• 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)Cc1cscc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccsc1
• InChI: InChI=1S/C26H34N2O2S/c29-26(14-21-9-13-31-19-21)28(18-25-6-3-12-30-25)17-20-7-10-27(11-8-20)24-15-22-4-1-2-5-23(22)16-24/h1-2,4-5,9,13,19-20,24-25H,3,6-8,10-12,14-18H2
• InChIKey: FDUAKJUGDYLXLR-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-3-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-3-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6594556
• LogD (pH = 7.4): 1.925541
• Log P: 4.0506315
• 摩尔折射率: 126.9582 cm^3
• 极化性: 49.11906 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: -4.97
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7