4-[2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)ethyl]morpholine

• ChemBase编号: 596476
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(Cc2cc(OC3CCCC3)ccc2)CCN(CCN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C22H35N3O2/c1-2-6-21(5-1)27-22-7-3-4-20(18-22)19-25-12-10-23(11-13-25)8-9-24-14-16-26-17-15-24/h3-4,7,18,21H,1-2,5-6,8-17,19H2
• InChIKey: OKJIOFFFOHVXOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(4-{[3-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)ethyl]morpholine
• 别名: 4-(2-{4-[3-(cyclopentyloxy)benzyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8504715
• LogD (pH = 7.4): 1.7551955
• Log P: 2.758937
• 摩尔折射率: 110.6208 cm^3
• 极化性: 43.562435 Å^3
• 极化表面积: 28.18 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.7
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7