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

• ChemBase编号: 323798
• 分子式: C18H24FN3S
• 平均质量: 333.4666632
• 单一同位素质量: 333.167497
• SMILES: c1(ncc(s1)CN1CCC(Cc2ccc(F)cc2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H24FN3S/c1-21(2)18-20-12-17(23-18)13-22-9-7-15(8-10-22)11-14-3-5-16(19)6-4-14/h3-6,12,15H,7-11,13H2,1-2H3
• InChIKey: XSKMSTOUMCAZTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5184422
• LogD (pH = 7.4): 3.2766538
• Log P: 4.3566284
• 摩尔折射率: 95.0981 cm^3
• 极化性: 35.776833 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.41
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4