N1,N1-dimethyl-N3-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)piperidine-1,3-dicarboxamide

• ChemBase编号: 649443
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: C(=O)(N1CC(C(=O)NCCSCc2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCSCc1ccccc1C
• InChI: InChI=1S/C19H29N3O2S/c1-15-7-4-5-8-17(15)14-25-12-10-20-18(23)16-9-6-11-22(13-16)19(24)21(2)3/h4-5,7-8,16H,6,9-14H2,1-3H3,(H,20,23)
• InChIKey: DAWKGCLQRXFOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{2-[(2-methylbenzyl)thio]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.915817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1031075
• LogD (pH = 7.4): 2.1031077
• Log P: 2.1031077
• 摩尔折射率: 104.5051 cm^3
• 极化性: 40.07681 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6