4-({[1-(ethylcarbamoyl)piperidin-4-yl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 585764
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCC(NCc2cc(c(c(c2)C)OC(=O)C)C)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C19H29N3O3/c1-5-20-19(24)22-8-6-17(7-9-22)21-12-16-10-13(2)18(14(3)11-16)25-15(4)23/h10-11,17,21H,5-9,12H2,1-4H3,(H,20,24)
• InChIKey: FXQUQDOPXCMYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(ethylcarbamoyl)piperidin-4-yl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[1-(ethylcarbamoyl)piperidin-4-yl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-[({1-[(ethylamino)carbonyl]piperidin-4-yl}amino)methyl]-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.46004
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5321252
• LogD (pH = 7.4): -0.60530597
• Log P: 1.6663374
• 摩尔折射率: 98.5651 cm^3
• 极化性: 38.00126 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.24
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6