N-cycloheptyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide

• ChemBase编号: 830230
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C(C(=O)N(C1CCCCCC1)CCC)C1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: CCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(o1)C)C1CCCCCC1
• InChI: InChI=1S/C22H35N3O3/c1-3-13-25(18-8-6-4-5-7-9-18)21(26)15-20-22(27)23-12-14-24(20)16-19-11-10-17(2)28-19/h10-11,18,20H,3-9,12-16H2,1-2H3,(H,23,27)
• InChIKey: LJZPFRZCYXMIOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• IUPAC传统名: N-cycloheptyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-propylacetamide
• 别名: N-cycloheptyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.146055
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9459534
• LogD (pH = 7.4): 2.570015
• Log P: 2.5881739
• 摩尔折射率: 110.0085 cm^3
• 极化性: 42.753315 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.55
• LOG S: -4.22
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7