N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 373663
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N1(C(=O)CCCC1)CCC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCN1CCCCC1=O)C
• InChI: InChI=1S/C24H37N3O2/c1-19(2)16-20-8-10-21(11-9-20)17-26-13-5-6-22(18-26)25-23(28)12-15-27-14-4-3-7-24(27)29/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,25,28)
• InChIKey: XURYBHLZXVQQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(2-oxo-1-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.757133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5227882
• LogD (pH = 7.4): 2.2962992
• Log P: 3.118625
• 摩尔折射率: 117.8932 cm^3
• 极化性: 45.884518 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -3.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7