1-{[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 770257
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(C1CCN(CC(=O)NCCSCc2c(C)cccc2)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H27N3O2S/c1-14-4-2-3-5-16(14)13-24-11-8-20-17(22)12-21-9-6-15(7-10-21)18(19)23/h2-5,15H,6-13H2,1H3,(H2,19,23)(H,20,22)
• InChIKey: PMIWQGQPLWWWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-[2-({2-[(2-methylbenzyl)thio]ethyl}amino)-2-oxoethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 38.625282 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.596108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39279404
• LogD (pH = 7.4): 1.0774965
• Log P: 1.27754
• 摩尔折射率: 99.8246 cm^3

Provided by Chembridge

• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.91