methyl 3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]propanoate

• ChemBase编号: 573885
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC(NC(=O)CCC(=O)OC)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C21H32N2O3/c1-16(2)13-17-6-8-18(9-7-17)14-23-12-4-5-19(15-23)22-20(24)10-11-21(25)26-3/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,22,24)
• InChIKey: WDRSGUUUUFVUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]propanoate
• 别名: methyl 4-{[1-(4-isobutylbenzyl)-3-piperidinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.642852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46656775
• LogD (pH = 7.4): 2.2400787
• Log P: 3.0624046
• 摩尔折射率: 103.6597 cm^3
• 极化性: 40.640736 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -3.77
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7