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

• ChemBase编号: 451128
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(C(C2CCN(Cc3cscc3)CC2)C)CCOCC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H26N2OS/c1-14(18-7-9-19-10-8-18)16-2-5-17(6-3-16)12-15-4-11-20-13-15/h4,11,13-14,16H,2-3,5-10,12H2,1H3
• InChIKey: BGWODXCSHSBXBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2362099
• LogD (pH = 7.4): 0.12324529
• Log P: 2.380566
• 摩尔折射率: 85.4689 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.04
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4