ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 535582
• 分子式: C22H38N4O3
• 平均质量: 406.56212
• 单一同位素质量: 406.2943911
• SMILES: N1(C(=O)OCC)CCC(N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)N1CCC(CC1)C(=O)NC1CC1
• InChI: InChI=1S/C22H38N4O3/c1-2-29-22(28)26-15-9-20(10-16-26)25-13-7-19(8-14-25)24-11-5-17(6-12-24)21(27)23-18-3-4-18/h17-20H,2-16H2,1H3,(H,23,27)
• InChIKey: YEWQJSZMANTUGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{4-[4-(cyclopropylcarbamoyl)piperidin-1-yl]piperidin-1-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[(cyclopropylamino)carbonyl]-1,4':1',4''-terpiperidine-1''-carboxylate

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.881209
• LogD (pH = 7.4): -2.3351223
• Log P: 0.40218377
• 摩尔折射率: 113.8457 cm^3
• 极化性: 44.506126 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.55
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4