ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate

• ChemBase编号: 556464
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: N1(C(=O)OCC)CCC(N2CCC(CC2)CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C21H37N3O4/c1-2-27-21(26)24-13-9-18(10-14-24)23-11-7-17(8-12-23)5-6-20(25)22-16-19-4-3-15-28-19/h17-19H,2-16H2,1H3,(H,22,25)
• InChIKey: RATXZZYBGXLMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{2-[(oxolan-2-ylmethyl)carbamoyl]ethyl}piperidin-1-yl)piperidine-1-carboxylate
• 别名: ethyl 4-{3-oxo-3-[(tetrahydro-2-furanylmethyl)amino]propyl}-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 15.86289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4350495
• LogD (pH = 7.4): -1.1871232
• Log P: 0.9615723
• 摩尔折射率: 108.6142 cm^3
• 极化性: 42.5725 Å^3
• 极化表面积: 71.11 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: 1.72
• LOG S: -4.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6