methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 556596
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)CCc1ccccc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C19H28N2O3/c1-24-19(23)11-5-10-18(22)20-17-9-6-13-21(15-17)14-12-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3,(H,20,22)
• InChIKey: HNJHEBUUJXBXGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(2-phenylethyl)piperidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-oxo-5-{[1-(2-phenylethyl)-3-piperidinyl]amino}pentanoate

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.8305235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7452988
• LogD (pH = 7.4): 1.0106249
• Log P: 2.1060567
• 摩尔折射率: 94.2239 cm^3
• 极化性: 36.961903 Å^3
• 极化表面积: 58.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.37
• 极化表面积: 58.64 Å^2