methyl 4-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propanamido}benzoate

• ChemBase编号: 504166
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(N2C(C)CCCC2)CN(C1)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C20H29N3O3/c1-15-5-3-4-11-23(15)18-13-22(14-18)12-10-19(24)21-17-8-6-16(7-9-17)20(25)26-2/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,24)
• InChIKey: MFEXMKBVBAHRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propanamido}benzoate
• IUPAC传统名: methyl 4-{3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propanamido}benzoate
• 别名: methyl 4-({3-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propanoyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.377222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73181957
• LogD (pH = 7.4): 0.8134741
• Log P: 2.5167723
• 摩尔折射率: 103.3558 cm^3
• 极化性: 39.63819 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7