4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-3-ethylpiperazin-2-one

• ChemBase编号: 680977
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1cccc(c1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H29N3O4/c1-2-19-20(26)23-10-13-25(19)22(28)16-4-3-5-18(14-16)29-17-8-11-24(12-9-17)21(27)15-6-7-15/h3-5,14-15,17,19H,2,6-13H2,1H3,(H,23,26)
• InChIKey: FPESAMHOJQXDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-3-ethylpiperazin-2-one
• IUPAC传统名: 4-{3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzoyl}-3-ethylpiperazin-2-one
• 别名: 4-(3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzoyl)-3-ethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.608081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96154183
• LogD (pH = 7.4): 0.9615419
• Log P: 0.9615421
• 摩尔折射率: 108.3669 cm^3
• 极化性: 41.725243 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4