1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide

• ChemBase编号: 704064
• 分子式: C23H37N3OS
• 平均质量: 403.62438
• 单一同位素质量: 403.26573382
• SMILES: N1(C2CCN(Cc3c(C)cccc3)CC2)CCC(C(=O)NCCCSC)CC1
• Canonical SMILES: CSCCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H37N3OS/c1-19-6-3-4-7-21(19)18-25-13-10-22(11-14-25)26-15-8-20(9-16-26)23(27)24-12-5-17-28-2/h3-4,6-7,20,22H,5,8-18H2,1-2H3,(H,24,27)
• InChIKey: YZVVAMVKYROFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-N-[3-(methylsulfanyl)propyl]piperidine-4-carboxamide
• 别名: 1'-(2-methylbenzyl)-N-[3-(methylthio)propyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.044245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3608286
• LogD (pH = 7.4): 0.12428768
• Log P: 2.9529505
• 摩尔折射率: 122.0311 cm^3
• 极化性: 47.44007 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.67
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7