4-(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 390613
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1sccc1C)N1CCOCC1
• InChI: InChI=1S/C22H26N2O4S/c1-16-7-14-29-20(16)22(26)23-8-5-18(6-9-23)28-19-4-2-3-17(15-19)21(25)24-10-12-27-13-11-24/h2-4,7,14-15,18H,5-6,8-13H2,1H3
• InChIKey: KNYYTIVWIDCGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-({1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.429244
• LogD (pH = 7.4): 2.4292443
• Log P: 2.4292443
• 摩尔折射率: 112.7914 cm^3
• 极化性: 42.542885 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -4.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4