N-methyl-4-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 766577
• 分子式: C19H24F3N3S
• 平均质量: 383.4741696
• 单一同位素质量: 383.16430344
• SMILES: n1c(scc1CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3S/c1-23-18-24-17(13-26-18)12-25-9-3-5-15(11-25)8-7-14-4-2-6-16(10-14)19(20,21)22/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3,(H,23,24)
• InChIKey: UDTYSMPDIJYGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,3-thiazol-2-amine
• 别名: N-methyl-4-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.58497
• LogD (pH = 7.4): 4.3299108
• Log P: 4.9280643
• 摩尔折射率: 100.8383 cm^3
• 极化性: 37.135654 Å^3
• 极化表面积: 28.16 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: 4.15
• LOG S: -4.53
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7