2-[1-(cyclohexylmethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 335133
• 分子式: C24H39N3O
• 平均质量: 385.58596
• 单一同位素质量: 385.30931288
• SMILES: N1(CC(N(CC2CCCCC2)CC1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H39N3O/c28-18-13-24-20-27(17-16-26(24)19-21-7-3-1-4-8-21)23-11-14-25(15-12-23)22-9-5-2-6-10-22/h2,5-6,9-10,21,23-24,28H,1,3-4,7-8,11-20H2
• InChIKey: OJLMXBOFVGENAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(1-phenyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04367347
• LogD (pH = 7.4): 1.4115688
• Log P: 3.4991233
• 摩尔折射率: 118.5607 cm^3
• 极化性: 46.132996 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.54
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6