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

• ChemBase编号: 844085
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N(C(=O)CCCC(=O)OC)(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: COC(=O)CCCC(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O3/c1-21(19(23)11-6-12-20(24)25-2)18-10-7-14-22(16-18)15-13-17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3
• InChIKey: RQLOCHXVKFITOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66342586
• LogD (pH = 7.4): 1.0545881
• Log P: 2.3297327
• 摩尔折射率: 99.1206 cm^3
• 极化性: 38.803215 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.41
• LOG S: -2.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8