1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 551461
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O3/c21-20(22,23)14-3-1-4-16(11-14)30-15-6-8-26(9-7-15)19(28)18-13-27(25-24-18)12-17-5-2-10-29-17/h1,3-4,11,13,15,17H,2,5-10,12H2
• InChIKey: AHVHIBSQIODMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6527214
• LogD (pH = 7.4): 2.6527214
• Log P: 2.6527214
• 摩尔折射率: 114.0308 cm^3
• 极化性: 38.178165 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.89
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5