4-(3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)morpholine

• ChemBase编号: 438657
• 分子式: C24H28N2O3S
• 平均质量: 424.55572
• 单一同位素质量: 424.18206377
• SMILES: N1(C(=O)c2cc(N3CCOCC3)ccc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C24H28N2O3S/c1-30-22-9-7-18(8-10-22)23(27)20-5-3-11-26(17-20)24(28)19-4-2-6-21(16-19)25-12-14-29-15-13-25/h2,4,6-10,16,20H,3,5,11-15,17H2,1H3
• InChIKey: IUWRXHBJYXHDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)morpholine
• IUPAC传统名: 4-(3-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}phenyl)morpholine
• 别名: [4-(methylthio)phenyl]{1-[3-(4-morpholinyl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.390955
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7722535
• LogD (pH = 7.4): 3.772256
• Log P: 3.772256
• 摩尔折射率: 123.2368 cm^3
• 极化性: 46.479225 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.0
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4