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

• ChemBase编号: 366391
• 分子式: C20H37N3O3
• 平均质量: 367.52608
• 单一同位素质量: 367.28349206
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCCC(=O)OC)CC)CC1
• Canonical SMILES: CCN(C(=O)CCCC(=O)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H37N3O3/c1-4-22(19(24)6-5-7-20(25)26-3)16-17-8-14-23(15-9-17)18-10-12-21(2)13-11-18/h17-18H,4-16H2,1-3H3
• InChIKey: BNEHWZGCODRRIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]butanoate
• IUPAC传统名: methyl 4-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]butanoate
• 别名: methyl 5-{ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amino}-5-oxopentanoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.14
• 极化表面积: 53.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.3813562
• LogD (pH = 7.4): -2.0549161
• Log P: 0.7034102
• 摩尔折射率: 104.9915 cm^3
• 极化性: 41.135723 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9