N-cyclooctyl-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide

• ChemBase编号: 539924
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: N1(C(CN(CC(=O)NC2CCCCCCC2)CC1)CCO)CC1CC1
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H37N3O2/c24-13-10-19-15-22(11-12-23(19)14-17-8-9-17)16-20(25)21-18-6-4-2-1-3-5-7-18/h17-19,24H,1-16H2,(H,21,25)
• InChIKey: VHCLOKRBQKGENE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-cyclooctyl-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide
• 别名: N-cyclooctyl-2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.578076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0194937
• LogD (pH = 7.4): 0.73673934
• Log P: 1.8306158
• 摩尔折射率: 101.8278 cm^3
• 极化性: 40.25937 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.62
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7