ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 673644
• 分子式: C24H35FN4OS
• 平均质量: 446.6243032
• 单一同位素质量: 446.25156098
• SMILES: c1(ncc(s1)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC)N1CCOCC1
• Canonical SMILES: CCN(Cc1cnc(s1)N1CCOCC1)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H35FN4OS/c1-2-27(19-23-16-26-24(31-23)29-11-13-30-14-12-29)17-21-6-4-9-28(18-21)10-8-20-5-3-7-22(25)15-20/h3,5,7,15-16,21H,2,4,6,8-14,17-19H2,1H3
• InChIKey: VXCBPMAKFILNEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74403036
• LogD (pH = 7.4): 2.0869024
• Log P: 4.321276
• 摩尔折射率: 127.0725 cm^3
• 极化性: 48.318996 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.43
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8