1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 511933
• 分子式: C15H27NO2S
• 平均质量: 285.44538
• 单一同位素质量: 285.17625011
• SMILES: N1(C(=O)CCSC)CC(OCC1)CC1CCCCC1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)CC1CCCCC1
• InChI: InChI=1S/C15H27NO2S/c1-19-10-7-15(17)16-8-9-18-14(12-16)11-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3
• InChIKey: YGCPOWLAGHCCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[2-(cyclohexylmethyl)morpholin-4-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 2-(cyclohexylmethyl)-4-[3-(methylthio)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7973719
• LogD (pH = 7.4): 2.7973719
• Log P: 2.7973719
• 摩尔折射率: 80.5082 cm^3
• 极化性: 31.859848 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.19
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4