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

• ChemBase编号: 535016
• 分子式: C23H32FN3S
• 平均质量: 401.5836832
• 单一同位素质量: 401.23009726
• SMILES: n1c(sc2c1CCCC2)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C23H32FN3S/c1-26(17-23-25-21-4-2-3-5-22(21)28-23)16-19-11-14-27(15-12-19)13-10-18-6-8-20(24)9-7-18/h6-9,19H,2-5,10-17H2,1H3
• InChIKey: KNGXDZNDTFSSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9198255
• LogD (pH = 7.4): 2.291078
• Log P: 4.7484546
• 摩尔折射率: 115.9857 cm^3
• 极化性: 44.480118 Å^3
• 极化表面积: 19.37 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: 4.64
• LOG S: -4.51
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7