4-{1-[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 452115
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H30N2O2S/c1-4-17-15(3)24-13-18(17)19(22)21-7-5-16(6-8-21)14(2)20-9-11-23-12-10-20/h13-14,16H,4-12H2,1-3H3
• InChIKey: GBCAUTZWEQRVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-ethyl-5-methylthiophene-3-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(4-ethyl-5-methyl-3-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): 0.74848497
• LogD (pH = 7.4): 2.521895
• Log P: 3.3410125
• 摩尔折射率: 100.4965 cm^3
• 极化性: 38.206207 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: 2.57
• LOG S: -3.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4