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

• ChemBase编号: 427802
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)Cc2cscc2)C)CCC1
• Canonical SMILES: CN(C(=O)Cc1ccsc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2OS/c1-22(21(24)11-16-8-10-25-15-16)19-7-4-9-23(14-19)20-12-17-5-2-3-6-18(17)13-20/h2-3,5-6,8,10,15,19-20H,4,7,9,11-14H2,1H3
• InChIKey: ATOGCQHPZJIBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-3-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.46331453
• LogD (pH = 7.4): 2.086967
• Log P: 3.6288445
• 摩尔折射率: 103.6647 cm^3
• 极化性: 39.949203 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 3.62
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4