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

• ChemBase编号: 317670
• 分子式: C20H31N3OS
• 平均质量: 361.54464
• 单一同位素质量: 361.21878363
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C20H31N3OS/c1-22-12-9-18(10-13-22)23-11-3-4-17(15-23)21-20(24)14-16-5-7-19(25-2)8-6-16/h5-8,17-18H,3-4,9-15H2,1-2H3,(H,21,24)
• InChIKey: PTMUIBWRDLLSNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.779762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6573138
• LogD (pH = 7.4): -0.005490719
• Log P: 2.1669598
• 摩尔折射率: 107.5248 cm^3
• 极化性: 41.96618 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: 2.06
• LOG S: -2.84
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4