ethyl 4-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 326432
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N(CC1CCN(CC1)C1CCN(CC1)C)CC)C
• InChI: InChI=1S/C24H40N4O3/c1-6-27(23(29)21-17(3)22(25-18(21)4)24(30)31-7-2)16-19-8-14-28(15-9-19)20-10-12-26(5)13-11-20/h19-20,25H,6-16H2,1-5H3
• InChIKey: LITLCXCXUUZNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-[ethyl({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-({ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amino}carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.211431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.869355
• LogD (pH = 7.4): -0.5429771
• Log P: 1.9852918
• 摩尔折射率: 126.9997 cm^3
• 极化性: 48.049187 Å^3
• 极化表面积: 68.88 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: 1
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5