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

• ChemBase编号: 766900
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)CNC(=O)C(C)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C1Cc2c(C1)cccc2)CNC(=O)C(C)C
• InChI: InChI=1S/C20H29N3O2/c1-14(2)20(25)21-12-19(24)22-17-8-5-9-23(13-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,14,17-18H,5,8-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: GGFIYCNGYHHFAT-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]carbamoyl}methyl)-2-methylpropanamide
• IUPAC传统名: N-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]carbamoyl}methyl)-2-methylpropanamide
• 别名: N-(2-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-2-oxoethyl)-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.210901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1173117
• LogD (pH = 7.4): 0.5789467
• Log P: 1.9286256
• 摩尔折射率: 98.9452 cm^3
• 极化性: 38.438614 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.25
• LOG S: -3.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5