1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase编号: 390367
• 分子式: C23H36ClN5O
• 平均质量: 434.01784
• 单一同位素质量: 433.26083848
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H36ClN5O/c1-2-25-9-11-26(12-10-25)19-23(30)29-8-4-7-22(18-29)28-15-13-27(14-16-28)21-6-3-5-20(24)17-21/h3,5-6,17,22H,2,4,7-16,18-19H2,1H3
• InChIKey: RNEMCKQODVQZJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-{1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1109319
• LogD (pH = 7.4): 1.3082194
• Log P: 2.3389833
• 摩尔折射率: 125.0707 cm^3
• 极化性: 48.23958 Å^3
• 极化表面积: 33.27 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: 2.3
• LOG S: -0.97
• 极化表面积: 33.27 Å^2
• 可自由旋转的化学键: 4