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

• ChemBase编号: 684460
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)ncsc1
• Canonical SMILES: CCN(C(=O)c1cscn1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3OS/c1-2-24(20(25)19-14-26-15-22-19)13-17-6-4-9-23(12-17)10-8-16-5-3-7-18(21)11-16/h3,5,7,11,14-15,17H,2,4,6,8-10,12-13H2,1H3
• InChIKey: MQZHQKOEFRYYRB-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)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45162687
• LogD (pH = 7.4): 2.195995
• Log P: 3.357489
• 摩尔折射率: 104.2691 cm^3
• 极化性: 39.351616 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6