N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 447989
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(CCC(C(=O)NCCSc2ccc(cc2)C)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16-2-4-19(5-3-16)25-15-10-21-20(23)17-6-11-22(12-7-17)18-8-13-24-14-9-18/h2-5,17-18H,6-15H2,1H3,(H,21,23)
• InChIKey: XJQMPHOHTWMONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-{2-[(4-methylphenyl)thio]ethyl}-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.87779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0989363
• LogD (pH = 7.4): 0.039956417
• Log P: 2.3248737
• 摩尔折射率: 105.6567 cm^3
• 极化性: 41.04673 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.55
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6