2-{4-[(4-ethylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 396010
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)CC)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C23H39N3O/c1-4-20-5-7-21(8-6-20)17-24-14-15-26(23(18-24)11-16-27)22-9-12-25(13-10-22)19(2)3/h5-8,19,22-23,27H,4,9-18H2,1-3H3
• InChIKey: MSOSKTIEKGGDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethylphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-ethylphenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-ethylbenzyl)-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0137753
• LogD (pH = 7.4): 9.0805755E-5
• Log P: 2.9495661
• 摩尔折射率: 115.7394 cm^3
• 极化性: 45.338696 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -1.68
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5