4-{1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 823726
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(C2CCN(CC2)CCOc2c(C)cccc2)CCSCC1
• Canonical SMILES: Cc1ccccc1OCCN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H28N2OS/c1-16-4-2-3-5-18(16)21-13-10-19-8-6-17(7-9-19)20-11-14-22-15-12-20/h2-5,17H,6-15H2,1H3
• InChIKey: XBWWTNVVTPJLOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[2-(2-methylphenoxy)ethyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[2-(2-methylphenoxy)ethyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.86745
• LogD (pH = 7.4): 0.6789245
• Log P: 2.7356052
• 摩尔折射率: 96.3927 cm^3
• 极化性: 37.70518 Å^3
• 极化表面积: 15.71 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: 3.38
• LOG S: -3.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5