4-{1-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 764762
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)sc(cc1)CC
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H28N2O2S/c1-3-16-4-5-17(23-16)18(21)20-8-6-15(7-9-20)14(2)19-10-12-22-13-11-19/h4-5,14-15H,3,6-13H2,1-2H3
• InChIKey: CRGGHMJECQTCPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(5-ethylthiophene-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(5-ethyl-2-thienyl)carbonyl]-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): 0.36750314
• LogD (pH = 7.4): 2.1409128
• Log P: 2.9600306
• 摩尔折射率: 95.1624 cm^3
• 极化性: 36.45618 Å^3
• 极化表面积: 32.78 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: 2.31
• LOG S: -3.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4