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

• ChemBase编号: 853566
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: c1(sc(c(c1)C)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C18H28N2O2S/c1-13-12-17(23-15(13)3)18(21)20-6-4-16(5-7-20)14(2)19-8-10-22-11-9-19/h12,14,16H,4-11H2,1-3H3
• InChIKey: ZJRGGWJKTWYLNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(4,5-dimethyl-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): 0.43635586
• LogD (pH = 7.4): 2.2097657
• Log P: 3.0288832
• 摩尔折射率: 95.6796 cm^3
• 极化性: 36.373722 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3