N-cyclooctyl-4-oxo-4-[4-(piperidin-1-yl)piperidin-1-yl]butanamide

• ChemBase编号: 440403
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C22H39N3O2/c26-21(23-19-9-5-2-1-3-6-10-19)11-12-22(27)25-17-13-20(14-18-25)24-15-7-4-8-16-24/h19-20H,1-18H2,(H,23,26)
• InChIKey: STAPJVMJZRBGIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-4-[4-(piperidin-1-yl)piperidin-1-yl]butanamide
• IUPAC传统名: N-cyclooctyl-4-oxo-4-[4-(piperidin-1-yl)piperidin-1-yl]butanamide
• 别名: 4-(1,4'-bipiperidin-1'-yl)-N-cyclooctyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.78292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1844225
• LogD (pH = 7.4): 0.01943908
• Log P: 2.22424
• 摩尔折射率: 109.6808 cm^3
• 极化性: 43.0048 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5