3-(5-fluoro-2-methoxybenzoyl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine

• ChemBase编号: 686928
• 分子式: C20H25FN2O2S
• 平均质量: 376.4881032
• 单一同位素质量: 376.16207727
• SMILES: n1c(csc1CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)C(C)C
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1scc(n1)C(C)C)F
• InChI: InChI=1S/C20H25FN2O2S/c1-13(2)17-12-26-19(22-17)11-23-8-4-5-14(10-23)20(24)16-9-15(21)6-7-18(16)25-3/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3
• InChIKey: VSWBCVLNKXGGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-2-methoxybenzoyl)-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidine
• IUPAC传统名: 3-(5-fluoro-2-methoxybenzoyl)-1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidine
• 别名: (5-fluoro-2-methoxyphenyl){1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.762262
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9366672
• LogD (pH = 7.4): 3.9366653
• Log P: 3.9897819
• 摩尔折射率: 101.6536 cm^3
• 极化性: 39.076057 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4