N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)piperidine-3-carboxamide

• ChemBase编号: 508445
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(C1CNCCC1)NCCCSCc1c(C)cccc1
• Canonical SMILES: O=C(C1CCCNC1)NCCCSCc1ccccc1C
• InChI: InChI=1S/C17H26N2OS/c1-14-6-2-3-7-16(14)13-21-11-5-10-19-17(20)15-8-4-9-18-12-15/h2-3,6-7,15,18H,4-5,8-13H2,1H3,(H,19,20)
• InChIKey: SGAAXIULAVIXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)piperidine-3-carboxamide
• IUPAC传统名: N-(3-{[(2-methylphenyl)methyl]sulfanyl}propyl)piperidine-3-carboxamide
• 别名: N-{3-[(2-methylbenzyl)thio]propyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.109093
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.59081274
• LogD (pH = 7.4): 0.42733985
• Log P: 2.595226
• 摩尔折射率: 91.1805 cm^3
• 极化性: 35.58553 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.38
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 7