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

• ChemBase编号: 782415
• 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)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3OS/c1-21-12-9-17(10-13-21)22-11-3-4-16(14-22)20-19(23)15-5-7-18(24-2)8-6-15/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,20,23)
• InChIKey: SFFPWBSMJLHATP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.960439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5368981
• LogD (pH = 7.4): 0.12865281
• Log P: 2.1867945
• 摩尔折射率: 103.4734 cm^3
• 极化性: 39.903465 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.01
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3