1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 329026
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)CCc2nccnc2)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C22H29N5O/c28-22(9-8-19-17-23-10-11-24-19)27-12-4-7-21(18-27)26-15-13-25(14-16-26)20-5-2-1-3-6-20/h1-3,5-6,10-11,17,21H,4,7-9,12-16,18H2
• InChIKey: AGOIZTUHYWHYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-{3-oxo-3-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]propyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88217634
• LogD (pH = 7.4): 0.8392492
• Log P: 1.3569922
• 摩尔折射率: 110.6235 cm^3
• 极化性: 42.64631 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.61
• LOG S: -2.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5