({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine

• ChemBase编号: 508163
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)nc(sc1)CN(C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3OS/c1-21(2)11-17-20-15(12-24-17)18(23)22-10-4-3-5-16(22)13-6-8-14(19)9-7-13/h6-9,12,16H,3-5,10-11H2,1-2H3
• InChIKey: DOIBNDSUXCUCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• IUPAC传统名: ({4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl}methyl)dimethylamine
• 别名: 1-(4-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-1,3-thiazol-2-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3304484
• LogD (pH = 7.4): 3.0812616
• Log P: 3.1077528
• 摩尔折射率: 94.2771 cm^3
• 极化性: 35.752808 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4