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

• ChemBase编号: 337410
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2cscc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCc1ccsc1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N2OS/c1-23(22(25)9-8-17-10-12-26-16-17)20-7-4-11-24(15-20)21-13-18-5-2-3-6-19(18)14-21/h2-3,5-6,10,12,16,20-21H,4,7-9,11,13-15H2,1H3
• InChIKey: KLVOFXAVORFTCS-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-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(thiophen-3-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(3-thienyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.90114653
• LogD (pH = 7.4): 2.5194268
• Log P: 4.0734134
• 摩尔折射率: 108.2657 cm^3
• 极化性: 41.79349 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5