2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine

• ChemBase编号: 546446
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(=O)(N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-13-4-2-7-17(23-13)18(25)24-10-8-15(9-11-24)26-16-6-3-5-14(12-16)19(20,21)22/h2-7,12,15H,8-11H2,1H3
• InChIKey: ADLLIWFBQCJNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.100758
• LogD (pH = 7.4): 3.1008449
• Log P: 3.100846
• 摩尔折射率: 90.9503 cm^3
• 极化性: 33.863586 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4