1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 386822
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CC1COCCN1
• InChI: InChI=1S/C18H26N2O2S/c1-14-4-2-3-5-17(14)23-16-6-9-20(10-7-16)18(21)12-15-13-22-11-8-19-15/h2-5,15-16,19H,6-13H2,1H3
• InChIKey: LLLYFDJEYJZTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 3-(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: 1
• LogD (pH = 5.5): -0.54087
• LogD (pH = 7.4): 1.1756437
• Log P: 1.7477587
• 摩尔折射率: 95.2572 cm^3
• 极化性: 37.363274 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.84
• LOG S: -3.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4