4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine

• ChemBase编号: 837867
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C17H24N4O3/c1-12-16(24-9-8-23-12)17(22)20-6-4-13(5-7-20)10-21-11-15(18-19-21)14-2-3-14/h11,13-14H,2-10H2,1H3
• InChIKey: HLJWRANSBOEOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41938534
• LogD (pH = 7.4): 0.41938964
• Log P: 0.4193897
• 摩尔折射率: 101.7947 cm^3
• 极化性: 33.94628 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.67
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4