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

• ChemBase编号: 790886
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(NC(=O)CCN2CCOCC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C23H37N3O2/c1-19(2)16-20-5-7-21(8-6-20)17-26-10-3-4-22(18-26)24-23(27)9-11-25-12-14-28-15-13-25/h5-8,19,22H,3-4,9-18H2,1-2H3,(H,24,27)
• InChIKey: DPRQUSMETAAYPW-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-(morpholin-4-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(morpholin-4-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.798967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2308009
• LogD (pH = 7.4): 1.9918666
• Log P: 3.0016584
• 摩尔折射率: 115.2002 cm^3
• 极化性: 45.058254 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -2.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7