N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 432637
• 分子式: C19H22F3N3OS
• 平均质量: 397.4576896
• 单一同位素质量: 397.143568
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3sc(nc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3OS/c1-13-23-10-17(27-13)12-25-7-3-4-14(11-25)9-24-18(26)15-5-2-6-16(8-15)19(20,21)22/h2,5-6,8,10,14H,3-4,7,9,11-12H2,1H3,(H,24,26)
• InChIKey: BVSDGOHFFKJSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• 别名: N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47408482
• LogD (pH = 7.4): 2.248044
• Log P: 3.0931444
• 摩尔折射率: 100.2229 cm^3
• 极化性: 37.07443 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: 3.4
• LOG S: -5.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5