2-amino-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 450834
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: n1c(sc2c1cc(C(=O)N(CC1CCN(CCc3ccc(F)cc3)CC1)C)cc2)N
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc2c(c1)nc(s2)N)C
• InChI: InChI=1S/C23H27FN4OS/c1-27(22(29)18-4-7-21-20(14-18)26-23(25)30-21)15-17-9-12-28(13-10-17)11-8-16-2-5-19(24)6-3-16/h2-7,14,17H,8-13,15H2,1H3,(H2,25,26)
• InChIKey: DWTFXVIGYKXIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-benzothiazole-5-carboxamide
• 别名: 2-amino-N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 16.232409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7318008
• LogD (pH = 7.4): 2.355579
• Log P: 3.9100313
• 摩尔折射率: 120.0273 cm^3
• 极化性: 46.12244 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.03
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 6