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

• ChemBase编号: 461490
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H29N3O3/c1-3-4-7-16-18(23)20(2)12-13-22(16)19(24)17-9-8-15(25-17)14-21-10-5-6-11-21/h8-9,16H,3-7,10-14H2,1-2H3
• InChIKey: TUIAALKZDIBHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[5-(1-pyrrolidinylmethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08612
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.84217787
• LogD (pH = 7.4): 0.90747035
• Log P: 1.5259721
• 摩尔折射率: 97.233 cm^3
• 极化性: 37.106495 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 6