5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 856081
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)C1)CCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C24H35N3O3S/c1-19-2-5-21(6-3-19)31-22-8-10-26(11-9-22)24(29)20-4-7-23(28)27(18-20)13-12-25-14-16-30-17-15-25/h2-3,5-6,20,22H,4,7-18H2,1H3
• InChIKey: CLLJJWKGNRQSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-({4-[(4-methylphenyl)thio]-1-piperidinyl}carbonyl)-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7719505
• LogD (pH = 7.4): 1.6171582
• Log P: 1.6518061
• 摩尔折射率: 125.9702 cm^3
• 极化性: 48.89486 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6