N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)carbamoyl}methyl)-2-methylpropanamide

• ChemBase编号: 343265
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CNC(=O)C(C)C)C)CCC1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)21(26)22-13-20(25)23(3)18-9-6-10-24(14-18)19-11-16-7-4-5-8-17(16)12-19/h4-5,7-8,15,18-19H,6,9-14H2,1-3H3,(H,22,26)
• InChIKey: AVGCFVHIKRLHMI-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](methyl)carbamoyl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl](methyl)carbamoyl}methyl)-2-methylpropanamide
• 别名: N-{2-[[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl](methyl)amino]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.246332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0037249
• LogD (pH = 7.4): 0.62722456
• Log P: 2.1523015
• 摩尔折射率: 103.8419 cm^3
• 极化性: 40.28051 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5