3-(4-fluorophenoxymethyl)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 480705
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C18H21FN2O3S/c1-12-16(25-18(20-12)23-2)17(22)21-9-3-4-13(10-21)11-24-15-7-5-14(19)6-8-15/h5-8,13H,3-4,9-11H2,1-2H3
• InChIKey: YFADVCNZRRIVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxymethyl)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(4-fluorophenoxymethyl)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 3-[(4-fluorophenoxy)methyl]-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.01749
• LogD (pH = 7.4): 3.01749
• Log P: 3.01749
• 摩尔折射率: 93.3701 cm^3
• 极化性: 35.594067 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5