1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 639751
• 分子式: C19H20F3NO4
• 平均质量: 383.3616096
• 单一同位素质量: 383.13444279
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO4/c1-12-17(27-9-8-26-12)18(25)23-7-3-5-14(11-23)16(24)13-4-2-6-15(10-13)19(20,21)22/h2,4,6,10,14H,3,5,7-9,11H2,1H3
• InChIKey: ZZMBMYPRYXQRRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.253511
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.051861
• LogD (pH = 7.4): 2.0518615
• Log P: 2.0518615
• 摩尔折射率: 94.2233 cm^3
• 极化性: 34.556435 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.66
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3