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

• ChemBase编号: 381289
• 分子式: C19H24FN3O2S
• 平均质量: 377.4761632
• 单一同位素质量: 377.15732624
• SMILES: c1(ncc(s1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)N(C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H24FN3O2S/c1-22(2)19-21-10-15(26-19)12-23-8-4-5-14(11-23)18(24)13-6-7-17(25-3)16(20)9-13/h6-7,9-10,14H,4-5,8,11-12H2,1-3H3
• InChIKey: SUBKGQQSIAYZBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.45411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5044537
• LogD (pH = 7.4): 3.129185
• Log P: 3.4664564
• 摩尔折射率: 102.2197 cm^3
• 极化性: 38.46766 Å^3
• 极化表面积: 45.67 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: 3.44
• LOG S: -3.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4