4-fluoro-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 361750
• 分子式: C17H25FN2OS
• 平均质量: 324.4566032
• 单一同位素质量: 324.16716265
• SMILES: C(=O)(NCC1CN(CCCSC)CCC1)c1ccc(cc1)F
• Canonical SMILES: CSCCCN1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2OS/c1-22-11-3-10-20-9-2-4-14(13-20)12-19-17(21)15-5-7-16(18)8-6-15/h5-8,14H,2-4,9-13H2,1H3,(H,19,21)
• InChIKey: PDKIEUSEGOLWGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[3-(methylsulfanyl)propyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[3-(methylthio)propyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.6239541
• LogD (pH = 7.4): 0.7502312
• Log P: 2.727464
• 摩尔折射率: 92.2571 cm^3
• 极化性: 35.086166 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6