2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-2-methylpropanamide

• ChemBase编号: 454445
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC(C(=O)N)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC(C(=O)N)(C)C
• InChI: InChI=1S/C24H36N4O2/c1-24(2,23(25)30)26-22(29)19-8-5-11-28(16-19)20-9-12-27(13-10-20)21-14-17-6-3-4-7-18(17)15-21/h3-4,6-7,19-21H,5,8-16H2,1-2H3,(H2,25,30)(H,26,29)
• InChIKey: ZZCPIQZYDMVLJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-2-methylpropanamide
• IUPAC传统名: 2-({1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}formamido)-2-methylpropanamide
• 别名: N-(2-amino-1,1-dimethyl-2-oxoethyl)-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.725419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9238734
• LogD (pH = 7.4): -1.4366953
• Log P: 1.6480879
• 摩尔折射率: 119.8474 cm^3
• 极化性: 46.6043 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -4.2
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5