4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 522057
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: s1c(ccc1CN1CCN(CCN2CCOCC2)CC1)C1CCCC1
• Canonical SMILES: O1CCN(CC1)CCN1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H33N3OS/c1-2-4-18(3-1)20-6-5-19(25-20)17-23-11-9-21(10-12-23)7-8-22-13-15-24-16-14-22/h5-6,18H,1-4,7-17H2
• InChIKey: JAFJPSSMTKUVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[(5-cyclopentylthiophen-2-yl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[(5-cyclopentyl-2-thienyl)methyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6203096
• LogD (pH = 7.4): 2.2729266
• Log P: 3.2776475
• 摩尔折射率: 106.086 cm^3
• 极化性: 41.448048 Å^3
• 极化表面积: 18.95 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.82
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6