N-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 718814
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(CC(=O)N(C(C)C)CCCC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)C(C)C
• InChI: InChI=1S/C22H33N3O2/c1-4-5-11-24(16(2)3)21(26)15-20-22(27)23-10-12-25(20)19-13-17-8-6-7-9-18(17)14-19/h6-9,16,19-20H,4-5,10-15H2,1-3H3,(H,23,27)
• InChIKey: SVAAQGSJEIAWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-isopropylacetamide
• 别名: N-butyl-2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.54367
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1371691
• LogD (pH = 7.4): 2.5316305
• Log P: 2.690795
• 摩尔折射率: 108.3559 cm^3
• 极化性: 42.12281 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7