5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 581633
• 分子式: C24H35FN4OS
• 平均质量: 446.6243032
• 单一同位素质量: 446.25156098
• SMILES: c1(ncc(s1)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)N(C)C
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CN(Cc1cnc(s1)N(C)C)CC1CCCO1
• InChI: InChI=1S/C24H35FN4OS/c1-27(2)24-26-14-22(31-24)18-29(17-21-7-5-13-30-21)15-19-9-11-28(12-10-19)16-20-6-3-4-8-23(20)25/h3-4,6,8,14,19,21H,5,7,9-13,15-18H2,1-2H3
• InChIKey: KAYWDSVHODMJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(tetrahydro-2-furanylmethyl)amino]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.239002
• LogD (pH = 7.4): 2.1249309
• Log P: 4.2713394
• 摩尔折射率: 126.8479 cm^3
• 极化性: 48.391834 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: 4.37
• LOG S: -2.91
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8