2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 680336
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C(=O)(N1CCOCC1)c1cc(OC2CCN(C(=O)CSC)CC2)ccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N2O4S/c1-26-14-18(22)20-7-5-16(6-8-20)25-17-4-2-3-15(13-17)19(23)21-9-11-24-12-10-21/h2-4,13,16H,5-12,14H2,1H3
• InChIKey: HSINJCKEFYFPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{4-[3-(morpholine-4-carbonyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 4-[3-({1-[(methylthio)acetyl]-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): 0.76234156
• LogD (pH = 7.4): 0.7623416
• Log P: 0.7623416
• 摩尔折射率: 102.67 cm^3
• 极化性: 39.471348 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: 0.67
• LOG S: -2.17
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4