1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 588373
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)CCc2sccc2)C(CCN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)CCc1cccs1
• InChI: InChI=1S/C18H28N2O2S/c21-18(7-6-17-5-3-15-23-17)20-9-2-1-4-16(20)8-10-19-11-13-22-14-12-19/h3,5,15-16H,1-2,4,6-14H2
• InChIKey: LDPOWPQNJNMCFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 4-(2-{1-[3-(2-thienyl)propanoyl]-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): 0.7629769
• LogD (pH = 7.4): 2.1989665
• Log P: 2.3790908
• 摩尔折射率: 94.3973 cm^3
• 极化性: 36.732716 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.65
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6