1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine

• ChemBase编号: 565652
• 分子式: C29H38ClN3O2
• 平均质量: 496.08392
• 单一同位素质量: 495.26525515
• SMILES: N1(C(=O)C2CCCCC2)CCC(CC1)Oc1ccc(CN2CCN(c3cc(Cl)ccc3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C29H38ClN3O2/c30-25-7-4-8-26(21-25)32-19-17-31(18-20-32)22-23-9-11-27(12-10-23)35-28-13-15-33(16-14-28)29(34)24-5-2-1-3-6-24/h4,7-12,21,24,28H,1-3,5-6,13-20,22H2
• InChIKey: NKYHICQJURCGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-({4-[(1-cyclohexanecarbonylpiperidin-4-yl)oxy]phenyl}methyl)piperazine
• 别名: 1-(3-chlorophenyl)-4-(4-{[1-(cyclohexylcarbonyl)-4-piperidinyl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3233857
• LogD (pH = 7.4): 5.0168934
• Log P: 5.4664583
• 摩尔折射率: 143.3418 cm^3
• 极化性: 55.454014 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.97
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6