N-methyl-N-(piperidin-3-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 523252
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(N(CC1CNCCC1)C)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CSc1ccccn1)CC1CCCNC1
• InChI: InChI=1S/C20H25N3OS/c1-23(14-17-5-4-11-21-13-17)20(24)18-9-7-16(8-10-18)15-25-19-6-2-3-12-22-19/h2-3,6-10,12,17,21H,4-5,11,13-15H2,1H3
• InChIKey: HQLJJIOSMDXTNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(piperidin-3-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-methyl-N-(piperidin-3-ylmethyl)-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-methyl-N-(piperidin-3-ylmethyl)-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18826723
• LogD (pH = 7.4): 0.35985395
• Log P: 3.0428512
• 摩尔折射率: 105.3827 cm^3
• 极化性: 40.45043 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6