methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate

• ChemBase编号: 623230
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCC(=O)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)CCC(=O)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H35N3O3/c1-4-21(18(23)5-6-19(24)25-3)15-16-7-13-22(14-8-16)17-9-11-20(2)12-10-17/h16-17H,4-15H2,1-3H3
• InChIKey: GOHHYSADHWURSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate
• IUPAC传统名: methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]propanoate
• 别名: methyl 4-{ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amino}-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.825925
• LogD (pH = 7.4): -2.4994848
• Log P: 0.25884157
• 摩尔折射率: 100.3905 cm^3
• 极化性: 39.2958 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -0.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6