N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 524018
• 分子式: C15H29N3OS
• 平均质量: 299.47526
• 单一同位素质量: 299.20313356
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C15H29N3OS/c1-17-9-5-14(6-10-17)18-8-3-4-13(12-18)16-15(19)7-11-20-2/h13-14H,3-12H2,1-2H3,(H,16,19)
• InChIKey: XPXSHTPTLDJHCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 16.056536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0512123
• LogD (pH = 7.4): -1.396893
• Log P: 0.76254624
• 摩尔折射率: 87.1252 cm^3
• 极化性: 34.221256 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4