4-{2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 387838
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(Cc2cscc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O1CCN(CC1)CCC1CCCCN1Cc1cscc1
• InChI: InChI=1S/C16H26N2OS/c1-2-6-18(13-15-5-12-20-14-15)16(3-1)4-7-17-8-10-19-11-9-17/h5,12,14,16H,1-4,6-11,13H2
• InChIKey: OFRSLNMWKUAHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(3-thienylmethyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5248065
• LogD (pH = 7.4): 0.42510483
• Log P: 2.4653215
• 摩尔折射率: 85.4777 cm^3
• 极化性: 33.359814 Å^3
• 极化表面积: 15.71 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: 2.14
• LOG S: -2.17
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5