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

• ChemBase编号: 555009
• 分子式: C24H34FN3OS
• 平均质量: 431.6096632
• 单一同位素质量: 431.24066194
• SMILES: n1c(sc2c1CCCC2)CN(CC1CCN(Cc2c(F)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(Cc1nc2c(s1)CCCC2)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H34FN3OS/c1-29-15-14-28(18-24-26-22-8-4-5-9-23(22)30-24)16-19-10-12-27(13-11-19)17-20-6-2-3-7-21(20)25/h2-3,6-7,19H,4-5,8-18H2,1H3
• InChIKey: KIFFRQKHAIBCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5138878
• LogD (pH = 7.4): 2.9101233
• Log P: 4.412818
• 摩尔折射率: 122.2742 cm^3
• 极化性: 47.09221 Å^3
• 极化表面积: 28.6 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: 4.61
• LOG S: -3.21
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 8