3-methoxy-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 816534
• 分子式: C16H23NO2S
• 平均质量: 293.42432
• 单一同位素质量: 293.14494998
• SMILES: N1(C(=O)CCOC)CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Sc1cccc(c1)C
• InChI: InChI=1S/C16H23NO2S/c1-13-4-3-5-15(12-13)20-14-6-9-17(10-7-14)16(18)8-11-19-2/h3-5,12,14H,6-11H2,1-2H3
• InChIKey: LGABPGNPJKUOPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-methoxy-1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-methoxypropanoyl)-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.22392
• LogD (pH = 7.4): 2.22392
• Log P: 2.22392
• 摩尔折射率: 84.8316 cm^3
• 极化性: 32.88144 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: 2.96
• LOG S: -3.87
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5