ethyl 4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 677236
• 分子式: C19H35N3O3
• 平均质量: 353.4995
• 单一同位素质量: 353.267842
• SMILES: N1(C(=O)OCC)CCC(NCC2(N3CCOCC3)CCCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H35N3O3/c1-2-25-18(23)21-10-6-17(7-11-21)20-16-19(8-4-3-5-9-19)22-12-14-24-15-13-22/h17,20H,2-16H2,1H3
• InChIKey: RQUXHYHULQRGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[1-(morpholin-4-yl)cyclohexyl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-{[(1-morpholin-4-ylcyclohexyl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0793233
• LogD (pH = 7.4): -1.2738234
• Log P: 1.5601044
• 摩尔折射率: 98.7853 cm^3
• 极化性: 39.18786 Å^3
• 极化表面积: 54.04 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: 2.72
• LOG S: -3.1
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6