4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(oxolan-3-ylmethyl)piperidine

• ChemBase编号: 361914
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1n(cc(n1)c1cc(Cl)ccc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: Clc1cccc(c1)c1nnn(c1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C18H23ClN4O/c19-16-3-1-2-15(10-16)18-12-23(21-20-18)17-4-7-22(8-5-17)11-14-6-9-24-13-14/h1-3,10,12,14,17H,4-9,11,13H2
• InChIKey: JEDXGOMPMZDKFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-(3-chlorophenyl)-1,2,3-triazol-1-yl]-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-[4-(3-chlorophenyl)-1H-1,2,3-triazol-1-yl]-1-(tetrahydro-3-furanylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7433378
• LogD (pH = 7.4): 0.27025658
• Log P: 2.7029314
• 摩尔折射率: 106.9322 cm^3
• 极化性: 38.17113 Å^3
• 极化表面积: 43.18 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: 2.03
• LOG S: -2.45
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4