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

• ChemBase编号: 672316
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: C(=O)(N(CC1CCN(C2CCN(CC2)C)CC1)CC)c1cc(C(=O)OC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C(=O)OC)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C23H35N3O3/c1-4-25(22(27)19-6-5-7-20(16-19)23(28)29-3)17-18-8-14-26(15-9-18)21-10-12-24(2)13-11-21/h5-7,16,18,21H,4,8-15,17H2,1-3H3
• InChIKey: UKKLUZLCSINITF-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]benzoate
• IUPAC传统名: methyl 3-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]benzoate
• 别名: methyl 3-({ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9390302
• LogD (pH = 7.4): -0.61259
• Log P: 2.1457362
• 摩尔折射率: 117.4239 cm^3
• 极化性: 44.955143 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.55
• LOG S: -2.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5