3-methyl-1-(2-methylpropyl)-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-2-one

• ChemBase编号: 486214
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2cc(oc2)CN2CCOCC2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1coc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H29N3O4/c1-14(2)11-21-4-5-22(15(3)18(21)23)19(24)16-10-17(26-13-16)12-20-6-8-25-9-7-20/h10,13-15H,4-9,11-12H2,1-3H3
• InChIKey: ZHGGNPBNGVZWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[5-(4-morpholinylmethyl)-3-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625896
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48482084
• LogD (pH = 7.4): 0.8081501
• Log P: 0.8143165
• 摩尔折射率: 98.9072 cm^3
• 极化性: 37.821396 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.19
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5