{2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 851811
• 分子式: C25H37FN4S
• 平均质量: 444.6514832
• 单一同位素质量: 444.27229642
• SMILES: n1c(sc2c1CCCC2)CN(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nc2c(s1)CCCC2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H37FN4S/c1-28(2)14-15-30(19-25-27-23-11-5-6-12-24(23)31-25)17-20-8-7-13-29(16-20)18-21-9-3-4-10-22(21)26/h3-4,9-10,20H,5-8,11-19H2,1-2H3
• InChIKey: OUHSHCRMNVTBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-N',N'-dimethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6270472
• LogD (pH = 7.4): 1.6441729
• Log P: 4.5199947
• 摩尔折射率: 129.151 cm^3
• 极化性: 49.76484 Å^3
• 极化表面积: 22.61 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: 4.96
• LOG S: -2.13
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8