1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 642378
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CN2CCOCC2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O2S/c1-15-4-2-3-5-17(15)23-16-6-8-20(9-7-16)18(21)14-19-10-12-22-13-11-19/h2-5,16H,6-14H2,1H3
• InChIKey: HDYQJHMCFJLSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{4-[(2-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3886694
• LogD (pH = 7.4): 1.824352
• Log P: 1.8340269
• 摩尔折射率: 96.1823 cm^3
• 极化性: 37.363274 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4