2-{1-cyclopentyl-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 529807
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H30N2O2/c1-23-19-8-4-5-16(13-19)14-20-10-11-21(17-6-2-3-7-17)18(15-20)9-12-22/h4-5,8,13,17-18,22H,2-3,6-7,9-12,14-15H2,1H3
• InChIKey: RFJRGWCVACRFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(3-methoxybenzyl)-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): -0.91343224
• LogD (pH = 7.4): 0.55820006
• Log P: 2.3884175
• 摩尔折射率: 94.3551 cm^3
• 极化性: 37.165016 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -0.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5