methyl 3-{[(1-methylpiperidin-3-yl)methyl](2-phenylethyl)carbamoyl}propanoate

• ChemBase编号: 408894
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-21-13-6-9-18(15-21)16-22(19(23)10-11-20(24)25-2)14-12-17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-16H2,1-2H3
• InChIKey: JZKKHUGTHRQJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1754336
• LogD (pH = 7.4): 0.4895315
• Log P: 1.9299185
• 摩尔折射率: 99.4596 cm^3
• 极化性: 38.87956 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: 2.5
• LOG S: -2.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8