2-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 755596
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C(=O)(N1CCSCC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCSCC1
• InChI: InChI=1S/C19H26N2O4S/c1-24-14-18(22)20-8-6-17(7-9-20)25-16-4-2-15(3-5-16)19(23)21-10-12-26-13-11-21/h2-5,17H,6-14H2,1H3
• InChIKey: WKNMXOZOODQJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(thiomorpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)thiomorpholine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55430454
• LogD (pH = 7.4): 0.55430466
• Log P: 0.55430466
• 摩尔折射率: 102.9288 cm^3
• 极化性: 39.469765 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4