N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 558884
• 分子式: C22H30FN3OS
• 平均质量: 403.5565032
• 单一同位素质量: 403.20936182
• SMILES: n1c(CC(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)csc1C
• Canonical SMILES: CCN(C(=O)Cc1csc(n1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H30FN3OS/c1-3-26(22(27)13-21-16-28-17(2)24-21)15-19-7-5-10-25(14-19)11-9-18-6-4-8-20(23)12-18/h4,6,8,12,16,19H,3,5,7,9-11,13-15H2,1-2H3
• InChIKey: PWDDMMDAUVYIOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48497197
• LogD (pH = 7.4): 2.2109184
• Log P: 3.4607193
• 摩尔折射率: 112.7612 cm^3
• 极化性: 43.14275 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7