N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 576955
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CSc2ccccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C19H29N3OS/c1-21-12-9-17(10-13-21)22-11-5-6-16(14-22)20-19(23)15-24-18-7-3-2-4-8-18/h2-4,7-8,16-17H,5-6,9-15H2,1H3,(H,20,23)
• InChIKey: MBNDQRDEYGVZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-(phenylthio)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.19

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.66234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8858714
• LogD (pH = 7.4): -0.24843502
• Log P: 1.695861
• 摩尔折射率: 102.4494 cm^3
• 极化性: 40.12755 Å^3
• 极化表面积: 35.58 Å^2