2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide

• ChemBase编号: 527430
• 分子式: C21H30N2OS
• 平均质量: 358.5407
• 单一同位素质量: 358.20788459
• SMILES: N1(CCC(NC(=O)CC2c3c(CC2)cccc3)CC1)C1CCSCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H30N2OS/c24-21(15-17-6-5-16-3-1-2-4-20(16)17)22-18-7-11-23(12-8-18)19-9-13-25-14-10-19/h1-4,17-19H,5-15H2,(H,22,24)
• InChIKey: PTHZAHGGQUFAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(thian-4-yl)piperidin-4-yl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.9704075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6746119
• LogD (pH = 7.4): 0.6715834
• Log P: 2.6884773
• 摩尔折射率: 106.3773 cm^3
• 极化性: 41.493645 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.66
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4