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

• ChemBase编号: 791105
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(CC(C(=O)N2CC(=O)N(CC2)c2ccccc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c23-17-9-6-14(12-22(17)16-7-8-16)19(25)20-10-11-21(18(24)13-20)15-4-2-1-3-5-15/h1-5,14,16H,6-13H2
• InChIKey: NETKJMACIYAHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302544
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17808759
• LogD (pH = 7.4): 0.17808779
• Log P: 0.17808779
• 摩尔折射率: 92.1771 cm^3
• 极化性: 35.71882 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3