1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 426853
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CCC3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCC1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H33N3O2/c24-19(16-5-3-6-16)22-13-8-18(9-14-22)23-12-4-7-17(15-23)20(25)21-10-1-2-11-21/h16-18H,1-15H2
• InChIKey: SEGXBNAYWSOJMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-(1-cyclobutanecarbonylpiperidin-4-yl)-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-(cyclobutylcarbonyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4386294
• LogD (pH = 7.4): -1.1443368
• Log P: 0.9434599
• 摩尔折射率: 99.0951 cm^3
• 极化性: 38.595695 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3