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

• ChemBase编号: 466633
• 分子式: C22H33ClN4O
• 平均质量: 404.97662
• 单一同位素质量: 404.23428938
• SMILES: N1(C(=O)CN2CCCCC2)CC(N2CCN(c3cc(Cl)ccc3)CC2)CCC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)C1CCCN(C1)C(=O)CN1CCCCC1
• InChI: InChI=1S/C22H33ClN4O/c23-19-6-4-7-20(16-19)25-12-14-26(15-13-25)21-8-5-11-27(17-21)22(28)18-24-9-2-1-3-10-24/h4,6-7,16,21H,1-3,5,8-15,17-18H2
• InChIKey: VQJZUMPDCPLXOS-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-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}-2-(piperidin-1-yl)ethanone
• 别名: 1-(3-chlorophenyl)-4-[1-(1-piperidinylacetyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1312524
• LogD (pH = 7.4): 2.1143107
• Log P: 2.985422
• 摩尔折射率: 116.414 cm^3
• 极化性: 44.87092 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 3.72
• LOG S: -2.5
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4