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

• ChemBase编号: 762370
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1(c(nns1)C(C)C)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1snnc1C(C)C
• InChI: InChI=1S/C19H24FN3O2S/c1-12(2)18-17(26-22-21-18)11-23-8-4-5-14(10-23)19(24)13-6-7-16(25-3)15(20)9-13/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3
• InChIKey: GZBFRCFAVQEKPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.454094
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.430926
• LogD (pH = 7.4): 3.8216078
• Log P: 3.9789999
• 摩尔折射率: 101.2003 cm^3
• 极化性: 38.254612 Å^3
• 极化表面积: 55.32 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.16
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6