4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 337908
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(CC(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)CCC1=O)C1CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H25N3O4/c1-27-17-4-2-3-16(11-17)22-10-9-21(13-19(22)25)20(26)14-5-8-18(24)23(12-14)15-6-7-15/h2-4,11,14-15H,5-10,12-13H2,1H3
• InChIKey: UWRSCRKJHBPMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-cyclopropyl-6-oxopiperidine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(1-cyclopropyl-6-oxo-3-piperidinyl)carbonyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297589
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.020416329
• LogD (pH = 7.4): 0.020416517
• Log P: 0.020416526
• 摩尔折射率: 98.6403 cm^3
• 极化性: 38.256615 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -0.91
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3