ethyl 4-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 826298
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: N1(C(=O)OCC)CCC(N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)CCC(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C24H37N3O4/c1-3-31-24(29)26-14-11-21(12-15-26)27-13-5-7-19(18-27)9-10-23(28)25-17-20-6-4-8-22(16-20)30-2/h4,6,8,16,19,21H,3,5,7,9-15,17-18H2,1-2H3,(H,25,28)
• InChIKey: MLFSLRQGRFCDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(2-{[(3-methoxyphenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-{3-[(3-methoxybenzyl)amino]-3-oxopropyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.770355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1515814
• LogD (pH = 7.4): 0.24904762
• Log P: 2.187739
• 摩尔折射率: 121.3583 cm^3
• 极化性: 47.332672 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6