methyl 4-[4-(3-{[2-(dimethylamino)ethyl](methyl)carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate

• ChemBase编号: 839220
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCC(=O)OC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: COC(=O)CCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C22H33N3O5/c1-23(2)14-15-24(3)22(28)17-6-5-7-19(16-17)30-18-10-12-25(13-11-18)20(26)8-9-21(27)29-4/h5-7,16,18H,8-15H2,1-4H3
• InChIKey: DHPYMVSUYHYTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(3-{[2-(dimethylamino)ethyl](methyl)carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• IUPAC传统名: methyl 4-[4-(3-{[2-(dimethylamino)ethyl](methyl)carbamoyl}phenoxy)piperidin-1-yl]-4-oxobutanoate
• 别名: methyl 4-[4-(3-{[[2-(dimethylamino)ethyl](methyl)amino]carbonyl}phenoxy)-1-piperidinyl]-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4980235
• LogD (pH = 7.4): -0.7427127
• Log P: 0.35666877
• 摩尔折射率: 114.7968 cm^3
• 极化性: 44.26249 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.8
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8