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

• ChemBase编号: 399085
• 分子式: C17H21ClFN3OS
• 平均质量: 369.8845432
• 单一同位素质量: 369.10778921
• SMILES: n1c(sc(c1Cl)CN1CCC(Oc2ccc(F)cc2)CC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C17H21ClFN3OS/c1-21(2)17-20-16(18)15(24-17)11-22-9-7-14(8-10-22)23-13-5-3-12(19)4-6-13/h3-6,14H,7-11H2,1-2H3
• InChIKey: OJSGAZYQZTZCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.557524
• LogD (pH = 7.4): 3.9561746
• Log P: 4.117304
• 摩尔折射率: 97.5618 cm^3
• 极化性: 36.702766 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.43
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5