1-(morpholin-4-yl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 614588
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(N1CCOCC1)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCOCC1)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c20-17(18-9-11-21-12-10-18)14-19-8-2-1-4-15(19)6-7-16-5-3-13-22-16/h3,5,13,15H,1-2,4,6-12,14H2
• InChIKey: RNECBEBMQVGKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}acetyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17451511
• LogD (pH = 7.4): 1.5966313
• Log P: 2.3707795
• 摩尔折射率: 89.5875 cm^3
• 极化性: 34.815063 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5