1-[(2-fluorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine

• ChemBase编号: 402548
• 分子式: C17H22FN3S
• 平均质量: 319.4400832
• 单一同位素质量: 319.15184694
• SMILES: n1c(sc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1ncc(s1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3S/c1-13-19-9-16(22-13)10-20-15-6-4-8-21(12-15)11-14-5-2-3-7-17(14)18/h2-3,5,7,9,15,20H,4,6,8,10-12H2,1H3
• InChIKey: AJBWLSUGPZOTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2303736
• LogD (pH = 7.4): 1.532115
• Log P: 2.7972758
• 摩尔折射率: 88.7985 cm^3
• 极化性: 34.3197 Å^3
• 极化表面积: 28.16 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: 3.19
• LOG S: -2.73
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5